cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/qefkcpwdvhvoqc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-dimethoxyphosphoryl-3-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3519 (vw), 3486 (vw), 3472 (vw), 3456 (vw), 3381 (vw), 2956 (vw), 1608 (vw), 1584 (w), 1480 (w), 1462 (w), 1421 (w), 1245 (s), 1224 (vs), 1183 (m), 1108 (m), 1018 (vs), 1000 (vs), 898 (m), 830 (vs), 790 (s), 768 (vs), 686 (vs), 630 (w), 619 (w), 558 (vs), 533 (s), 520 (s), 479 (s), 456 (s), 399 (s) cm–1.
DOI: 10.14272/qefkcpwdvhvoqc-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (1-dimethoxyphosphoryl-3-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 20 °C, %) m/z = 204 (100) [M]+, 203 (90) [M–H]+, 185 (3) [M–F]+, 173 (30) [M–CH3O]+, 109 (70) [C2H6O3P]+, 95 (38) [C6H4F]+.HRMS (EI, [M]+, C8H10O3FP) calcd.: 204.0346; found: 204.0348.
DOI: 10.14272/qefkcpwdvhvoqc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-dimethoxyphosphoryl-3-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 162.5 (dd, J = 249.7, 21.7 Hz, Cq, CAr), 130.6 (+, dd, J = 17.9, 7.4 Hz, CH, CAr), 129.6 (dd, J = 189.7, 6.3 Hz, Cq, CAr), 127.7 (+, dd, J = 9.1, 3.5 Hz, CH, CAr), 119.9 (+, dd, J = 21.0, 2.9 Hz, CH, CAr), 118.8 (+, dd, J = 22.4, 10.4 Hz, CH, CAr), 52.9 (+d, J = 5.6 Hz, 2C, CH3, POCH3).
DOI: 10.14272/qefkcpwdvhvoqc-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (1-dimethoxyphosphoryl-3-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (202 MHz, CDCl3, ppm) δ = 19.47 (q, J = 15.4 Hz).
DOI: 10.14272/qefkcpwdvhvoqc-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (1-dimethoxyphosphoryl-3-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (471 MHz, CDCl3, ppm) δ = -106.39 – -116.06 (m).
DOI: 10.14272/qefkcpwdvhvoqc-uhfffaoysa-n.1
title: 1-dimethoxyphosphoryl-3-fluorobenzene
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3

description: This dataset contains experimental data from a sample (1-dimethoxyphosphoryl-3-fluorobenzene, InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR) heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/qefkcpwdvhvoqc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-dimethoxyphosphoryl-3-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.57 (ddt, J = 12.9, 7.5, 1.2 Hz, 1H, HAr), 7.51 – 7.41 (m, 2H, HAr), 7.29 – 7.20 (m, 1H, HAr), 3.76 (d, J = 11.1 Hz, 6H, POCH3).
DOI: 10.14272/qefkcpwdvhvoqc-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (1-dimethoxyphosphoryl-3-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-4-7(9)6-8/h3-6H,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/gcsocnsauqlhsb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-dimethoxyphosphoryl-2-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-6-4-5-7-9(8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gcsocnsauqlhsb-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (1-dimethoxyphosphoryl-2-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-6-4-5-7-9(8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (202 MHz, CDCl3, ppm) δ = 22.80 – 22.13 (m).
DOI: 10.14272/gcsocnsauqlhsb-uhfffaoysa-n.1
title: 1-dimethoxyphosphoryl-2-methylbenzene
title: InChI=1S/C9H13O3P/c1-8-6-4-5-7-9(8)13(10,11-2)12-3/h4-7H,1-3H3

description: This dataset contains experimental data from a sample (1-dimethoxyphosphoryl-2-methylbenzene, InChI=1S/C9H13O3P/c1-8-6-4-5-7-9(8)13(10,11-2)12-3/h4-7H,1-3H3). The datasets from the following experiments are available: 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 31P nuclear magnetic resonance spectroscopy (31P NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gcsocnsauqlhsb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-dimethoxyphosphoryl-2-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-6-4-5-7-9(8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.88 (ddd, J = 14.4, 7.9, 1.5 Hz, 1H, HAr), 7.43 (tt, J = 7.5, 1.5 Hz, 1H, HAr), 7.31–7.22 (m, 2H, HAr), 3.75 (d, J = 11.2 Hz, 6H, POCH3), 2.55 (d, J = 1.8 Hz, 3H, CH3).
DOI: 10.14272/gcsocnsauqlhsb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-dimethoxyphosphoryl-2-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-6-4-5-7-9(8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 142.1 (d, J = 10.4 Hz, Cq, CAr), 134.2 (+, d, J = 10.3 Hz, CH, CAr), 132.8 (d, J = 3.1 Hz, CH, CAr), 131.4 (d, J = 15.0 Hz, CH, CAr), 125.6 (d, J = 184.7 Hz, Cq, CAr), 125.5 (+, d, J = 14.9 Hz, CH, CAr), 52.6 (d, J = 5.8 Hz, 2C, CH3, POCH3), 21.3 (+, d, J = 3.6 Hz, CH3, CH3).
DOI: 10.14272/gcsocnsauqlhsb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-dimethoxyphosphoryl-2-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-6-4-5-7-9(8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C, %) m/z = 200 (100) [M]+, 199 (67) [M–H]+, 185 (48) [C8H10O3P]+, 91 (43) [C7H7]+.HRMS (EI, [M]+, C9H13O3P) calcd.: 200.0597; found: 200.0597.
DOI: 10.14272/gcsocnsauqlhsb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-dimethoxyphosphoryl-2-methylbenzene)
title: InChI=1S/C9H13O3P/c1-8-6-4-5-7-9(8)13(10,11-2)12-3/h4-7H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3526 (vw), 3482 (vw), 3465 (vw), 3456 (vw), 3442 (vw), 3434 (vw), 3414 (vw), 3357 (vw), 3012 (vw), 2953 (w), 2850 (vw), 1875 (vw), 1854 (vw), 1846 (vw), 1829 (vw), 1803 (vw), 1795 (vw), 1786 (vw), 1775 (vw), 1752 (vw), 1735 (vw), 1720 (vw), 1707 (vw), 1703 (vw), 1655 (w), 1638 (w), 1632 (w), 1596 (w), 1578 (vw), 1570 (w), 1553 (vw), 1544 (vw), 1534 (vw), 1527 (vw), 1510 (vw), 1475 (w), 1452 (w), 1384 (w), 1279 (w), 1235 (s), 1201 (w), 1181 (m), 1143 (m), 1123 (w), 1091 (m), 1018 (vs), 880 (w), 826 (vs), 813 (vs), 756 (vs), 717 (m), 683 (m), 647 (m), 633 (m), 623 (m), 575 (vs), 533 (vs), 477 (s), 453 (s), 432 (m), 421 (m), 401 (m), 387 (m) cm–1.
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 132.19–131.73 (+, m, 4C, CH, CAr), 131.86 (dd, J = 187.7, 3.2 Hz, 2C, Cq, CAr), 53.14–52.98 (+, m, 4C, CH3, POCH3).
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (202 MHz, CDCl3, ppm) δ = 20.48 – 18.59 (m).
DOI: 10.14272/vgjoaisdepxnnn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-dimethoxyphosphoryl-4-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 165.6 (dd, J = 253.9, 4.0 Hz, Cq, CAr), 135.2–133.9 (+, m, 2C, CH, CAr), 123.1 (dd, J = 193.5, 3.6 Hz, Cq, CAr), 116.0 (+, dd, J = 21.7, 16.3 Hz, 2C, CH, CAr), 52.8 (d, J = 5.4 Hz, 2C, CH3, POCH3).
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n.1
title: C10H16O6P2
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) infrared absorption spectroscopy (IR) electron ionisation mass spectrometry (EI-MS) 31P nuclear magnetic resonance spectroscopy (31P NMR)
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.01–7.81 (m, 4H, HAr), 3.77 (dd, J = 11.1, 1.5 Hz, 12H, POCH3).
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 60 °C, %) m/z = 294 (59) [M+H]+, 293 (56) [M]+, 200 (100) [C7H7O3P2]+, 186 (38) [M–C2H5O3P]+, 110 (15) [C2H7O3P]+.HRMS (EI, [M]+, C10H16O6P2) calcd.: 294.0417; found: 294.0418.
DOI: 10.14272/vgjoaisdepxnnn-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (1-dimethoxyphosphoryl-4-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 20 °C, %) m/z = 204 (100) [M]+, 203 (91) [M–H]+, 185 (1) [M–F]+, 173 (37) [M–CH3O]+, 109 (95) [C2H6O3P]+, 95 (36) [C6H4F]+.HRMS (EI, [M]+, C8H10O3FP) calcd.: 204.0346; found: 204.0348.
DOI: 10.14272/vgjoaisdepxnnn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-dimethoxyphosphoryl-4-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3479 (vw), 3471 (vw), 2955 (w), 2851 (vw), 1592 (m), 1503 (m), 1462 (w), 1401 (w), 1227 (vs), 1184 (m), 1162 (m), 1129 (vs), 1095 (w), 1050 (vs), 1016 (vs), 892 (vw), 882 (vw), 819 (vs), 773 (vs), 714 (w), 703 (w), 688 (w), 653 (m), 632 (w), 598 (w), 589 (w), 572 (w), 527 (vs), 506 (vs), 480 (s), 459 (m), 441 (s), 409 (m), 402 (m), 380 (w) cm–1.
DOI: 10.14272/vgjoaisdepxnnn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1-dimethoxyphosphoryl-4-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vgjoaisdepxnnn-uhfffaoysa-n.1
title: 1-dimethoxyphosphoryl-4-fluorobenzene
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: This dataset contains experimental data from a sample (1-dimethoxyphosphoryl-4-fluorobenzene, InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vgjoaisdepxnnn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-dimethoxyphosphoryl-4-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.86–7.75 (m, 2H, HAr), 7.20–7.10 (m, 2H, HAr), 3.75 (dd, J = 11.1, 1.4 Hz, 6H, HAr).
DOI: 10.14272/vgjoaisdepxnnn-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (1-dimethoxyphosphoryl-4-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (202 MHz, CDCl3, ppm) δ = 20.61 (dq, J = 23.4, 12.0 Hz).
DOI: 10.14272/vgjoaisdepxnnn-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (1-dimethoxyphosphoryl-4-fluorobenzene)
title: InChI=1S/C8H10FO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (471 MHz, CDCl3, ppm) δ = -105.35 – -105.57 (m).
DOI: 10.14272/utgyzbpcvjgrbv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-chloro-4-dimethoxyphosphorylbenzene)
title: InChI=1S/C8H10ClO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ =7.77–7.66 (m, 2H, HAr), 7.49–7.40 (m, 2H, HAr), 3.74 (d, J = 11.1 Hz, 6H, POCH3).
DOI: 10.14272/utgyzbpcvjgrbv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-chloro-4-dimethoxyphosphorylbenzene)
title: InChI=1S/C8H10ClO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 139.3 (d, J = 4.3 Hz, Cq, CAr), 133.4 (+, d, J = 10.8 Hz, 2C, CH, CAr), 129.0 (+, d, J = 16.1 Hz, 2C, CH, CAr), 125.4 (d, J = 192.0 Hz, Cq, CAr), 52.89 (+, d, J = 5.5 Hz, 2C, CH3, POCH3).
DOI: 10.14272/utgyzbpcvjgrbv-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (1-chloro-4-dimethoxyphosphorylbenzene)
title: InChI=1S/C8H10ClO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (202 MHz, CDCl3, ppm) δ = 20.52 (dp, J = 23.6, 11.1 Hz).
DOI: 10.14272/utgyzbpcvjgrbv-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (1-chloro-4-dimethoxyphosphorylbenzene)
title: InChI=1S/C8H10ClO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 20 °C, %) m/z = 220 (100) [M]+, 219 (69) [M–H]+, 111 (23) [C2H8O3P]+, 79 (29) [C6H7]+.HRMS (EI, [M]+, C8H10O335ClP) calcd.: 220.0051; found: 220.0050.
DOI: 10.14272/utgyzbpcvjgrbv-uhfffaoysa-n.1
title: 1-chloro-4-dimethoxyphosphorylbenzene
title: InChI=1S/C8H10ClO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: This dataset contains experimental data from a sample (1-chloro-4-dimethoxyphosphorylbenzene, InChI=1S/C8H10ClO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.01–7.81 (m, 4H, HAr), 3.77 (dd, J = 11.1, 1.5 Hz, 12H, POCH3).
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3441 (vw), 2999 (vw), 2955 (w), 2853 (vw), 1458 (w), 1385 (w), 1367 (w), 1276 (w), 1242 (vs), 1179 (s), 1137 (s), 1096 (w), 1043 (vs), 1010 (vs), 854 (m), 817 (vs), 771 (vs), 649 (w), 598 (vs), 547 (vs), 459 (m), 414 (vs), 382 (vs) cm–1.
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n.2
title: C10H16O6P2
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) distortionless enhancement with polarization transfer (DEPT) electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 132.19 – 131.73 (+, m, 4C, CH, CAr), 131.86 (dd, J = 187.7, 3.2 Hz, 2C, Cq, CAr), 53.14 – 52.98 (+, m, 4C, CH3, POCH3).
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000739.1
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (202 MHz, CDCl3, ppm) δ = 20.48 – 18.59.
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yjvxdibskyaudh-uhfffaoysa-n/chmo0000480.1
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C10H16O6P2/c1-13-17(11,14-2)9-5-7-10(8-6-9)18(12,15-3)16-4/h5-8H,1-4H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 60 °C, %) m/z = 294 (59) [M+H]+, 293 (56) [M]+, 200 (100) [C7H7O3P2]+, 186 (38) [M–C2H5O3P]+, 110 (15) [C2H7O3P]+.HRMS (EI, [M]+, C10H16O6P2) calcd.: 294.0417; found: 294.0418.
DOI: 10.14272/utgyzbpcvjgrbv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-chloro-4-dimethoxyphosphorylbenzene)
title: InChI=1S/C8H10ClO3P/c1-11-13(10,12-2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3509 (vw), 3486 (vw), 3463 (vw), 3455 (vw), 3435 (vw), 3408 (vw), 2952 (w), 2918 (w), 2850 (w), 1737 (vw), 1721 (vw), 1655 (vw), 1647 (vw), 1584 (m), 1564 (w), 1536 (vw), 1528 (vw), 1485 (w), 1462 (w), 1392 (w), 1366 (w), 1324 (vw), 1244 (vs), 1181 (m), 1130 (s), 1089 (s), 1051 (vs), 1023 (vs), 1013 (vs), 817 (vs), 788 (vs), 738 (s), 711 (w), 674 (w), 670 (w), 660 (w), 646 (w), 628 (w), 596 (s), 574 (m), 521 (s), 466 (s), 429 (m) cm–1.
DOI: 10.14272/gkovdfonjfcctm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H18O6P2/c1-19-23(17,20-2)11-5-7-13-14-8-6-12(24(18,21-3)22-4)10-16(14)15(13)9-11/h5-10H,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, cm-1) ṽ = 3458 (vw), 3071 (vw), 3053 (vw), 3004 (w), 2983 (w), 2951 (w), 2847 (w), 1748 (vw), 1601 (vw), 1570 (vw), 1460 (w), 1445 (w), 1384 (w), 1356 (w), 1283 (vw), 1247 (vs), 1230 (vs), 1181 (s), 1152 (m), 1129 (m), 1111 (w), 1099 (w), 1078 (vs), 1044 (vs), 1014 (vs), 972 (vs), 909 (m), 817 (vs), 778 (vs), 749 (vs), 703 (vs), 642 (w), 622 (w), 601 (m), 591 (m), 554 (vs), 531 (vs), 482 (m), 460 (s), 435 (s), 419 (s), 382 (s).
DOI: 10.14272/gkovdfonjfcctm-uhfffaoysa-n.1
title: C16H18O6P2
title: InChI=1S/C16H18O6P2/c1-19-23(17,20-2)11-5-7-13-14-8-6-12(24(18,21-3)22-4)10-16(14)15(13)9-11/h5-10H,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H18O6P2/c1-19-23(17,20-2)11-5-7-13-14-8-6-12(24(18,21-3)22-4)10-16(14)15(13)9-11/h5-10H,1-4H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR) electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/gkovdfonjfcctm-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/C16H18O6P2/c1-19-23(17,20-2)11-5-7-13-14-8-6-12(24(18,21-3)22-4)10-16(14)15(13)9-11/h5-10H,1-4H3

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (202 MHz, CDCl3, ppm) δ = 21.30 – 20.81 (m).
DOI: 10.14272/gkovdfonjfcctm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H18O6P2/c1-19-23(17,20-2)11-5-7-13-14-8-6-12(24(18,21-3)22-4)10-16(14)15(13)9-11/h5-10H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 154.6 (d, J = 2.7 Hz, 2C, Cq, CAr), 151.0 (dd, J = 16.9, 3.1 Hz, 2C, Cq, CAr), 135.2 (+, d, J = 11.1 Hz, 2C, CH, CAr), 128.1 (d, J = 188.1 Hz, 2C, Cq, CAr), 119.6 (+, d, J = 10.1 Hz, 2C, CH, CAr), 118.3 (+, d, J = 17.2 Hz, 2C, CH, CAr), 52.9 (+, d, J = 5.6 Hz, 4C, CH, CAr).
DOI: 10.14272/gkovdfonjfcctm-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C16H18O6P2/c1-19-23(17,20-2)11-5-7-13-14-8-6-12(24(18,21-3)22-4)10-16(14)15(13)9-11/h5-10H,1-4H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 130 °C, %) m/z = 368 (100) [M]+.HRMS (EI, [M]+, C16H18O6P2) calcd.: 368.0573; found: 368.0573.
DOI: 10.14272/gkovdfonjfcctm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H18O6P2/c1-19-23(17,20-2)11-5-7-13-14-8-6-12(24(18,21-3)22-4)10-16(14)15(13)9-11/h5-10H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.40 (ddd, J = 15.3, 7.0, 1.0 Hz, 2H, HAr), 7.01 (dt, J = 10.9, 1.1 Hz, 2H, HAr), 6.83 (ddd, J = 7.1, 2.8, 1.0 Hz, 2H, HAr), 3.76 (d, J = 11.1 Hz, 12H, POCH3).