JAZL/ChemGist-CHON huggingface dataset:
Compound: PROPYL BENZOATE
SMILES: O=C(OCCC)c1ccccc1
InChIKey: UDEWPOVQBGFNGE-UHFFFAOYSA-N
Synonyms: PROPYL BENZOATE, Benzoic acid, propyl ester, n-Propyl benzoate, Propyl benzenecarboxylate, Benzoic acid n-propyl ester, Benzoate de propyle, FEMA No. 2931, UNII-VWK210B7WS, VWK210B7WS, DTXSID4044878, EINECS 219-020-8, NSC 229333, NSC-229333, AI3-01973, PROPYL BENZOATE [FHFI], DTXCID2024878, FEMA 2931, CHEBI:156072, propyl benzoic acid, RefChem:176479, PROPYL BENZOATE [INCI], 219-020-8, 55320-72-4, UDEWPOVQBGFNGE-UHFFFAOYSA-N, 2315-68-6, Benzoic Acid Propyl Ester, MFCD00009370, NCGC00159383-02, NCGC00159383-04, Benzoic acid,propylester, CAS-2315-68-6, propyl-benzoate, 1-propyl benzoate, Propyl Benzoate; Benzoic acid, propyl ester; NSC 229333; Propyl benzoate; n-Propyl benzoate, Propyl benzoate, 99%, Benzoic acid-propyl ester, n-propyl benzenecarboxylate, SCHEMBL127761, SCHEMBL130761, SCHEMBL130905, SCHEMBL132053, SCHEMBL298607, SCHEMBL332835, orb3023809, orb3025156, SCHEMBL1219383, CHEMBL1355077, MSK2560, Tox21_111621, Tox21_301605, EBC-50079, NSC229333, SBB061241, AKOS008947829, Tox21_111621_1, GS-3390, NCGC00159383-03, NCGC00256062-01, SY009124, DB-046092, B0076, Benzoic acid, propyl ester;FEMA No. 2931, CS-0152062, NS00013161, ST50405242, D70394, SBI-0654049.0001, EN300-7794258, F209372, SR-01000944754, Q7250465, SR-01000944754-1, BRD-K15329706-001-01-6, Z53835171, n-Propyl benzoate, PROPYL BENZOATE, Benzoic acid, propyl ester, Propyl benzenecarboxylate, Benzoic Acid Propyl Ester, FEMA No. 2931, 307009_ALDRICH, MolPort-001-783-863, CID16846, EINECS 219-020-8, NSC229333, ZINC01758084, NSC 229333, NCGC00159383-02, NCGC00159383-03, AI3-01973, ST5405242, B0076, 2315-68-6
Theoretical properties:
molecular_formula: C10H12O2
molecular_weight: 164.20 g/mol
exact_mass: 164.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 229.00 to 231.00 °C. @ 760.00 mm Hg
melting_point: -51 - -52 °C
density: 1.020-1.026
solubility: 0.351 mg/mL at 25 °C
Descriptions:
pubchem: Propyl benzoate is a benzoate ester obtained by condensation of benzoic acid and propanol. It has a balsamic odor reminescent of nuts with a sweet, fruity, nut-like taste. It has a role as a flavouring agent, an antimicrobial food preservative and a plant metabolite.
chebi: A benzoate ester obtained by condensation of benzoic acid and propanol. It has a balsamic odor reminescent of nuts with a sweet, fruity, nut-like taste.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propyl benzoate is an organic chemical compound used as a food additive. It is an ester.
Compound: 4-Benzylpiperidine
SMILES: N1CCC(Cc2ccccc2)CC1
InChIKey: ABGXADJDTPFFSZ-UHFFFAOYSA-N
Synonyms: 4-Benzylpiperidine, 31252-42-3, Piperidine, 4-(phenylmethyl)-, 4-(Phenylmethyl)piperidine, Piperidine, 4-benzyl-, EINECS 250-535-0, NSC 30346, BRN 0132339, JDF1T4667S, NSC-30346, DTXSID3067603, 5-20-06-00439 (Beilstein Handbook Reference), RefChem:518552, DTXCID6038322, 250-535-0, InChI=1/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H, 4-Benzyl-piperidine, MFCD00006006, Phenyl(4-piperidyl)methane, 4-benzylpiperdine, CHEMBL144129, alpha-(4-Piperidyl)toluene, UNII-JDF1T4667S, 4-benzylpiperidin, 4- benzylpiperidin, 4-benzyl piperdine, 4-benzyl piperidin, 4-benzyl-piperidin, 4-benzyl piperidine, 4-phenylmethylpiperidine, 4-Benzylpiperidine, 99%, WLN: T6MTJ D1R, Oprea1_832871, SCHEMBL42600, SCHEMBL87612, SCHEMBL447561, orb3031537, SCHEMBL3139398, SCHEMBL3955954, SCHEMBL6002937, SCHEMBL6604926, SCHEMBL8335932, SCHEMBL12274710, SCHEMBL27525435, HMS5118L17, Fr12260, NSC30346, STR03314, BDBM50004317, SBB027306, STL124106, AKOS000118811, AB00568, AC-6673, CS-W017439, EBC-154045, FB52865, LF-0509, SY018908, B0387, NS00029048, ST45255376, EN300-19578, F040311, Q4637101, F0850-6736, Z104474316
Theoretical properties:
molecular_formula: C12H17N
molecular_weight: 175.27 g/mol
exact_mass: 175.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Benzylpiperidine is a drug and research chemical used in scientific studies. It has been encountered as a designer drug.
Compound: 2-Aminoindan
SMILES: NC1Cc2ccccc2C1
InChIKey: LMHHFZAXSANGGM-UHFFFAOYSA-N
Synonyms: 2-Aminoindan, 2975-41-9, 2-Aminoindane, Indan-2-amine, 1P810SQ3EY, J80.606D, DTXSID40183902, RefChem:85389, DTXCID40106393, 221-021-3, 2,3-dihydro-1H-inden-2-amine, 2-Indanamine, INDAN-2-YLAMINE, 1H-Inden-2-amine, 2,3-dihydro-, 2-Amineindane, indane-2-ylamine, 2-indanylamine, 2,3-Dihydro-1H-inden-2-ylamine, MFCD00082597, (2,3-DIHYDRO-1H-INDEN-2-YL)AMINE, Su 8629 hydrochloride, UNII-1P810SQ3EY, 2-amino-indane, 2-ammo-indane, indan-2-yl-amine, indan, 2-amino-, XM0, EINECS 221-021-3, 2-Aminoindan, 97%, SCHEMBL6941, SCHEMBL43699, 2-AI, SCHEMBL1098355, SCHEMBL5848345, SCHEMBL6143052, SCHEMBL7472112, CHEMBL1188176, SCHEMBL29365759, RYB92729, STR09579, SBB052059, STK501404, AKOS000321317, AB03106, FA17764, PS-4613, SB36446, SDCCGMLS-0066231.P001, 2-AMINO-2,3-DIHYDRO-1H-INDENE, AC-19107, PD048215, DB-020525, A1320, NS00004718, EN300-63836, Q4596856, F0001-0920
Theoretical properties:
molecular_formula: C9H11N
molecular_weight: 133.19 g/mol
exact_mass: 133.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: MDAI, also known as 5,6-methylenedioxy-2-aminoindane, is an entactogen of the 2-aminoindane family which is related to MDMA and produces similar subjective effects.
It acts as a selective serotonin and norepinephrine releasing agent (SNRA). The drug shows greatly reduced serotonergic neurotoxicity in comparison to MDMA in animals, although it still shows weak capacity for neurotoxicity with chronic use or in combination with amphetamine.
MDAI was developed in the 1990s by a team led by David E. Nichols at Purdue University. It has been encountered as a designer drug and has been used recreationally with reported street names such as "sparkle" and "mindy". In addition to its recreational use, there has been interest in MDAI for potential use in medicine, for instance in drug-assisted psychotherapy.
Compound: BENZANILIDE
SMILES: O=C(Nc1ccccc1)c2ccccc2
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Synonyms: BENZANILIDE, 93-98-1, N-Benzoylaniline, Benzamide, N-phenyl-, Benzoic acid anilide, AK1B12366O, NSC-3131, RefChem:561614, 202-292-7, N-Phenylbenzamide, N-Phenyl-benzamide, MFCD00003069, phenyl-N-benzamide, UNII-AK1B12366O, Benzanilide CRS, N-PHENYLBENZENECARBOXAMIDE, n-benzoyl aniline, NSC 3131, EINECS 202-292-7, Benzanilide, 98%, aniline, N-benzoyl-, Benzanilide M.P. RS, AI3-01046, BENZANILIDE [MI], N-Phenylbenzoic acid amide, TimTec1_003094, SCHEMBL31966, SCHEMBL429187, SCHEMBL445135, SCHEMBL483177, SCHEMBL483178, SCHEMBL750529, SCHEMBL750970, CHEMBL115523, orb3025879, orb3029248, SCHEMBL2329631, SCHEMBL4188342, SCHEMBL4626859, Benzanilide, analytical standard, DTXSID9059096, SCHEMBL11409318, NSC3131, PDK0404, HMS1542M14, MSK24063, BDBM50162303, CCG-40583, EBC-65158, SBB058065, STK036609, AKOS000492910, FB01167, HY-W115609, SB75698, AC-21003, PS-11216, ST040200, SY020326, DB-013672, B0016, CS-0181198, NS00001213, EN300-15536, E74233, AE-641/31373004, F242653, Q421501, SR-01000630713-1, BRD-K72443974-001-01-0, Z27782673, F0808-0359, Benzanilide (165 inverted exclamation mark<<C) Melting Point Standard
Theoretical properties:
molecular_formula: C13H11NO
molecular_weight: 197.23 g/mol
exact_mass: 197.084063974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000201 [mmHg]
Descriptions:
chembl: N-PHENYLBENZAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzanilide is the organic compound with the formula C6H5C(O)NHC6H5. It is a white solid.  Commercially available, it may be prepared by the distillation of a mixture of benzoic acid and aniline.
Compound: hydroxypyruvic acid
SMILES: O=C(O)C(=O)CO
InChIKey: HHDDCCUIIUWNGJ-UHFFFAOYSA-N
Synonyms: hydroxypyruvic acid, 3-Hydroxypyruvic acid, 3-Hydroxy-2-oxopropanoic acid, 1113-60-6, hydroxypyruvate, beta-Hydroxypyruvic acid, beta-Hydroxypyruvate, 934B2KHY0S, FEMA NO. 3843, CHEBI:30841, DTXSID40149588, 3-HYDROXY-2-OXOPROPIONIC ACID, RefChem:147272, DTXCID4072079, 619-885-5, 3-hydroxy-2-oxopropanoate, 3-Hydroxypyruvic Acid-13C2, MFCD00083380, OH-pyruvate, OH-pyr, 3PY, 131000-16-3, beta-Hydroxypyruvic acid;3-Hydroxypyruvic acid, UNII-934B2KHY0S, 4mfe, beta-Hydoxypyruvic acid, beta -hydroxypyruvic acid, beta-hydroxy pyruvic acid, SCHEMBL60708, 3-Hydroxy-2-oxopropanoicacid, |A-oC>>u+/-uI feminineEa, PYRUVIC ACID, HYDROXY-, orb1706171, 3-hydroxy-2-oxo-propanoic acid, CHEMBL1230192, HHDDCCUIIUWNGJ-UHFFFAOYSA-N, .BETA.-HYDROXYPYRUVIC ACID, Propanoic acid, 3-hydroxy-2-oxo-, 2-OXO-3-HYDROXYPROPIONIC ACID, AKOS006378194, DB02951, DA-74358, MS-22731, SY490888, -Hydroxypyruvic acid;3-Hydroxypyruvic acid, HY-113013, CS-0059352, NS00068571, 3-HYDROXY-2-OXOPROPANOIC ACID [FHFI], C00168, G12312, Q2823271, beta-Hydroxypyruvic acid, >=95.0% (dry substance, T), 57F62DB6-3E65-46D6-9D9D-F816E2D838C7
Theoretical properties:
molecular_formula: C3H4O4
molecular_weight: 104.06 g/mol
exact_mass: 104.01095860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: soluble in water at 50 g/l at 20ï¿½C and white petrolatum at <100 g/kg at 20ï¿½C
Descriptions:
pubchem: 3-hydroxypyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has a role as an Escherichia coli metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a 2-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-hydroxypyruvate.
chebi: A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hydroxypyruvic acid is the organic compound with the formula HOCH2C(O)CO2H.  It is a white solid.  It is encountered in many biochemical contexts, being the oxidized derivative of lactic acid, a degradation product of RuBisCO, and the result of oxidative deamination of serine.
Compound: Aminoshikimic acid
SMILES: O=C(O)C1=C[C@@H](O)[C@@H](O)[C@@H](C1)N
InChIKey: GSAKPGCLECHWSP-PBXRRBTRSA-N
Synonyms: Aminoshikimic acid, 5-Deoxy-5-aminoshikimic acid, Aminoshikimate, 178948-66-8, 74Z3GVA58B, UNII-74Z3GVA58B, 1-Cyclohexene-1-carboxylic acid, 5-amino-3,4-dihydroxy-, (3R,4S,5R)-, C12121, (3R,4S,5R)-5-Amino-3,4-dihydroxy-1-cyclohexene-1-carboxylic acid, (3R,4S,5R)-5-Amino-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid, 1-Cyclohexene-1-carboxylic acid, 5-amino-3,4-dihydroxy-, (3R-(3alpha,4alpha,5beta))-, AC1L9EY2, SureCN2832851, SCHEMBL2832851, CHEBI:29490, DTXSID70332123, GSAKPGCLECHWSP-PBXRRBTRSA-N, Q4746471, (3R,4S,5R)-5-amino-3,4-dihydroxy-cyclohexene-1-carboxylic acid, 1-CYCLOHEXENE-1-CARBOXYLIC ACID, 5-AMINO-3,4-DIHYDROXY-, (3R-(3.ALPHA.,4.ALPHA.,5.BETA.))-
Theoretical properties:
molecular_formula: C7H11NO4
molecular_weight: 173.17 g/mol
exact_mass: 173.06880783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-Deoxy-5-aminoshikimic acid is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid. It is a tautomer of a 5-deoxy-5-aminoshikimic acid zwitterion.
wikipedia: Aminoshikimic acid is a synthetic crystalline carboxylic acid. It is characterized by multiple stereogenic centers and functional groups arrayed around a six-membered carbocyclic ring. Aminoshikimic acid is also an alternative to shikimic acid as a starting material for the synthesis of neuraminidase inhibitors such as the antiinfluenza agent oseltamivir (Tamiflu).
Compound: Nantenine
SMILES: O1c2c(cc3C[C@@H]4N(CCc5c4c(-c3c2)c(OC)c(OC)c5)C)OC1
InChIKey: WSVWKHTVFGTTKJ-AWEZNQCLSA-N
Synonyms: Nantenine, O-Methyldomesticine, Domestine, 2565-01-7, Nantenin, XE0AU8C122, (12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene, DTXSID70180343, (12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo(10.7.1.02,10.04,8.016,20)icosa-1(20),2,4(8),9,16,18-hexaene, O-methyl-domesticine, RefChem:927476, DTXCID80102834, Domesticine, O-methyl-, (+)-Domestine, (+)-Nantenine, Nantenie, CHEMBL179440, (6aS)-5,6,6a,7-Tetrahydro-1,2-dimethoxy-6-methyl-4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline, 4H-Benzo[de][1,3]benzodioxolo[5,6-g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (6aS)-, CCRIS 3807, (S)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-[1,3]dioxolo[4',5':4,5]benzo[1,2-g]benzo[de]quinoline, NANTEINE, UNII-XE0AU8C122, (+)-Domestine (Nantenine), DOMESTICINE METHYL ETHER, orb1682045, SCHEMBL1254592, CHEBI:68992, WSVWKHTVFGTTKJ-AWEZNQCLSA-N, 6a-alpha-Aporphine, 1,2-dimethoxy-9,10-(methylenedioxy)-, HY-N9141, BDBM50160160, NSC785161, DOMESTICINE METHYL ETHER [MI], AKOS040762093, FM64916, NSC-785161, CS-0158840, NS00094771, C19985, Q13566119, 6a.alpha.-Aporphine, 1,2-dimethoxy-9,10-(methylenedioxy)-, (6aS)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H,10H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline, (S)-1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-9,11-dioxa-6-aza-benzo[fg]cyclopenta[b]anthracene, 1,2-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[de][1,3]benzodioxolo[5,6-g]quinoline-, (S)-, 4H-BENZO(DE)(1,3)BENZODIOXOLO(5,6-G)QUINOLINE, 5,6,6A,7-TETRAHYDRO-1,2-METHOXY-6-METHYL-, (6AS)-, 4H-Benzo[de][1,3]benzodioxolo[5,6-g]quinoline, 5,6,6a,7-tetrahydro-1,2-dimethoxy-6-methyl-, (S)-
Theoretical properties:
molecular_formula: C20H21NO4
molecular_weight: 339.4 g/mol
exact_mass: 339.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 40.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nantenine is a natural product found in Corydalis cava and Nandina domestica. It has a role as a metabolite.
chebi: A natural product found in <em>Corydalis cava</em> and <em>Nandina domestica</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nantenine is an alkaloid found in the plant Nandina domestica as well as some Corydalis species. It is an antagonist of both the α1-adrenergic receptor and the serotonin 5-HT2A receptor, and blocks both the behavioral and physiological effects of MDMA in animals.
Compound: Dinitrogen trioxide
SMILES: O=[N+]([O-])N=O
InChIKey: LZDSILRDTDCIQT-UHFFFAOYSA-N
Synonyms: Dinitrogen trioxide, N-oxonitramide, NITROGEN TRIOXIDE, 10544-73-7, Nitrogen oxide (N2O3), Nitrous anhydride, 16E0524PXI, DTXSID7065120, CHEBI:29799, RefChem:166100, DTXCID9032959, 234-128-5, EINECS 234-128-5, UN2421, UNII-16E0524PXI, N2O3, Nitrogen trioxide 10% by volume or more, O2NNO, SCHEMBL51949, DINITROGEN TRIOXIDE [MI], Nitrogen trioxide [UN2421]  [Poison gas], NS00051971, trioxido-1kappa(2)O,2kappaO-dinitrogen(N--N), Q407833
Theoretical properties:
molecular_formula: N2O3
molecular_weight: 76.012 g/mol
exact_mass: 75.99089187 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 38 °F
Descriptions:
pubchem: Dinitrogen trioxide is a nitrogen oxide.
wikipedia: Dinitrogen trioxide (also known as nitrous anhydride) is the inorganic compound with the formula N2O3. It is a nitrogen oxide. It forms upon mixing equal parts of nitric oxide and nitrogen dioxide and cooling the mixture below −21°C (−6°F):

•NO + •NO2 ⇌ N2O3
Dinitrogen trioxide is only isolable at low temperatures (i.e., in the liquid and solid phases). In liquid and solid states, it has a deep blue color. At higher temperatures the equilibrium favors the constituent gases, with KD = 193 kPa (25°C).
This compound is sometimes called "nitrogen trioxide", but this name properly refers to another compound, the (uncharged) nitrate radical •NO3.
SMILES: O(c1cc(ccc1)/C=N/N=C/c2cc(OC)ccc2)C
InChIKey: FBNPHFBYHYNMHC-JYFOCSDGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2,2,4,4-Tetramethyl-1,3-cyclobutanediol
SMILES: OC1C(C(O)C1(C)C)(C)C
InChIKey: FQXGHZNSUOHCLO-UHFFFAOYSA-N
Synonyms: 2,2,4,4-Tetramethyl-1,3-cyclobutanediol, 3010-96-6, 2,2,4,4-tetramethylcyclobutane-1,3-diol, 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, Tetramethyl-1,3-cyclobutanediol, EINECS 221-140-0, NSC 46473, DTXSID9044908, UNII-9T56625HW3, AI3-26279, DTXCID7024908, FQXGHZNSUOHCLO-UHFFFAOYSA-, EC 221-140-0, NSC-46473, 9T56625HW3, 2,2,4,4-Tetramethyl-1,3-cyclobutanediol,c&t, RefChem:80863, 221-140-0, 812-914-4, FQXGHZNSUOHCLO-UHFFFAOYSA-N, InChI=1/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3, 2694-23-7, 1,1,3,3-Tetramethylcyclobutanediol, cis-2,2,4,4-Tetramethyl-1,3-cyclobutanediol, (1R,3r)-2,2,4,4-tetramethylcyclobutane-1,3-diol, 3039-96-1, MFCD00001329, 2.2.4.4-Tetramethyl-1-3-cyclo-butanediol, trans-2,2,4,4-Tetramethyl-1,3-cyclobutanediol, V7WK40I307, 2,2,4,4-Tetramethyl-1,3-cyclobutanediol, cis-, 2,2,4,4-Tetramethylcyclobutane-1,3-diol, cis-, 2,2,4,4-Tetramethylcyclobutane-1,3-diol, trans, 2,2,4,4-Tetramethyl-1,3-cyclobutanediol, trans-, 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, cis-, NSC-92373, 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-, trans-, V3G697089H, 2,4-dihydroxy-1,1,3,3-tetramethylcyclobutane, 2,2,4,4-Tetramethylcyclobutane-1,3-diol, cis, trans-2,2,4,4-tetramethylcyclobutane-1,3-diol, UNII-V7WK40I307, UNII-V3G697089H, NSC46473, starbld0034661, NCIOpen2_001301, SCHEMBL45446, SCHEMBL268408, SCHEMBL270140, (1s,3s)-2,2,4,4-tetramethylcyclobutane-1,3-diol, SCHEMBL5598585, CHEMBL3186932, 1,3,3-Tetramethylcyclobutanediol, FQXGHZNSUOHCLO-OLQVQODUSA-N, DTXSID301263004, DAA01096, NSC92373, Tox21_301614, MFCD30166997, NSC 92373, SBB008546, 1, 2,2,4,4-tetramethyl-, cis-, AKOS015842160, AT13091, AT23587, 2,4,4-Tetramethyl-1,3-cyclobutanediol, NCGC00256202-01, AS-10568, 2,2,4,4-tetramethycyclobutane-1,3-diol, CAS-3010-96-6, cis-2,4,4-Tetramethyl-1,3-cyclobutanediol, CS-0153881, NS00006132, ST50823922, cis-2,2,4,4-tetramethylcyclobutane-1,3-diol, EN300-343680, EN300-718454, F340468, Q3214022, Q27291490, Methyl (4-hydroxy-5-methoxy-2-[2-(methylamino)ethyl]phenyl)acetate
Theoretical properties:
molecular_formula: C8H16O2
molecular_weight: 144.21 g/mol
exact_mass: 144.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,2,4,4-Tetramethyl-1,3-cyclobutanediol (CBDO) is an aliphatic diol.  This diol is produced as a mixture of cis- and trans-isomers, depending on the relative stereochemistry of the hydroxyl groups.  It is used as a monomer for the synthesis of polymeric materials, usually as an alternative to bisphenol A (BPA). CBDO is used in the production of tritan copolyester which is used as a BPA-free replacement for polycarbonate.
Compound: Phthalonitrile
SMILES: N#Cc1c(C#N)cccc1
InChIKey: XQZYPMVTSDWCCE-UHFFFAOYSA-N
Synonyms: Phthalonitrile, 1,2-Dicyanobenzene, 91-15-6, 1,2-BENZENEDICARBONITRILE, o-Phthalodinitrile, benzene-1,2-dicarbonitrile, o-Dicyanobenzene, o-Cyanobenzonitrile, o-Benzenedinitrile, o-Pdn, o-Benzenedicarbonitrile, Phthalic acid dinitrile, USAF ND-09, Ftalodinitril, Ftalonitril, 1,2-Benzendikarbonitril, ortho-Dicyanobenzene, DTXSID8029604, 978627YAJU, NSC-17562, DTXCID709604, RefChem:411087, 202-044-8, Phthalodinitrile, 1,2-Benzodinitrile, NSC 17562, MFCD00001771, 1,2-BIS(CYANO)BENZENE, Benzenedicarbonitrile, Ftalonitril [Czech], Ftalodinitril [Czech], O-PHTHALONITRILE, CCRIS 8898, HSDB 5273, 1,2-Benzendikarbonitril [Czech], EINECS 202-044-8, UNII-978627YAJU, o-benzodinitrile, AI3-00049, 32074-25-2, WLN: NCR BCN, EC 202-044-8, SCHEMBL57480, 1,2-Dicyanobenzene, 98%, SCHEMBL168100, SCHEMBL328971, SCHEMBL408050, orb3023384, CHEMBL3185350, SCHEMBL29352197, CHEBI:232056, NSC17562, Tox21_200999, SBB058787, STK802328, AKOS000120698, CS-W016553, EBC-153154, FP62498, CAS-91-15-6, NCGC00248893-01, NCGC00258552-01, 1,2-BENZENEDICARBONITRILE [HSDB], AC-14597, DB-030219, NS00009417, P0404, ST50411955, EN300-21053, D70390, F079485, Q408783, F0001-2216, Z104486876
Theoretical properties:
molecular_formula: C8H4N2
molecular_weight: 128.13 g/mol
exact_mass: 128.037448136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: NEEDLES FROM WATER OR PETROLEUM ETHER
color: NEEDLES FROM WATER OR PETROLEUM ETHER
odor: Slightly aromatic
boiling_point: 304.5 °C
melting_point: 138 °C
density: 1.238 g/cu cm
solubility: Soluble in alcohol and ether
flash_point: 162 °C
vapor_pressure: 0.00569 [mmHg]
Descriptions:
pubchem: Phthalonitrile is a dinitrile that is benzene which is substituted by cyano groups at positions 1 and 2. It is a member of benzenes and a dinitrile.
chebi: A dinitrile that is benzene which is substituted by cyano groups at positions 1 and 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Copper phthalocyanine (CuPc), also called phthalocyanine blue, phthalo blue and many other names, is a bright, crystalline, synthetic blue pigment from the group of dyes based on phthalocyanines.  Its brilliant blue is frequently used in paints and dyes. It is highly valued for its superior properties such as light fastness, tinting strength, covering power and resistance to the effects of alkalis and acids. It has the appearance of a blue powder, insoluble in most solvents including water.