Compound: 2,4-Diisocyanato-1-methylbenzene
SMILES: O=C=Nc1c(ccc(c1)N=C=O)C
InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N
Synonyms: 2,4-Diisocyanato-1-methylbenzene, 584-84-9, 2,4-Toluene diisocyanate, TOLUENE 2,4-DIISOCYANATE, 2,4-Diisocyanatotoluene, Tolylene-2,4-diisocyanate, Toluene-2,4-diisocyanate, 2,4-Tolylene diisocyanate, 2,4-TDI, Hylene tlc, Benzene, 2,4-diisocyanato-1-methyl-, Di-iso-cyanatoluene, Toluylene-2,4-diisocyanate, 2,4-Toluenediisocyanate, Hylene T, Diisocyanat-toluol, Mondur TD, Toluen-disocianato, Tuluylendiisocyanat, Mondur TDS, Desmodur T80, Tolueen-diisocyanaat, Toluilenodwuizocyjanian, Mondur TD-80, Nacconate IOO, Cresorcinol diisocyanate, Tolyene 2,4-diisocyanate, Di-isocyanate de toluylene, Isocyanic acid, 4-methyl-m-phenylene ester, NCI-C50533, TDI-80, DTXSID7026156, Nacconate 100, Toluene, 2,4-diisocyanato-, 4-Methyl-1,3-phenylene diisocyanate, toluene-2,4-diyl diisocyanate, 4-Methyl-m-phenylene isocyanate, 2,4-tolylenediisocyanate, 2,4-Toluylene Diisocyanate, 17X7AFZ1GH, AI3-15101, NSC-4791, NSC-56759, DTXCID901361, 2,4 Toluenediisocyanate, Toluene 2,4 Diisocyanate, 2,4-Diisocyanate, Toluene, Diisocyanatoluene, Niax tdi, Niax tdi-P, meta-toluene diisocyanate, RefChem:933176, 2,4-toluene-diisocyanate, 2,4TDI, 4-Methyl-phenylene diisocyanate, TOLYENE-2,4-DIISOCYANATE, 4-Methyl-meta-phenylene diisocyanate, 209-544-5, 4-Methyl-phenylene isocyanate, TOLUENE DIISOCYANATE, Tolylene diisocyanate, 4-Methyl-m-phenylene diisocyanate, Tolylene 2,4-diisocyanate, TDI, RCRA waste number U223, NSC 4791, 1321-38-6, MFCD00002011, CHEMBL1086446, CHEBI:53556, Isocyanic acid, methylphenylene ester, WLN: OCNR B1 ENCO, 4-methylbenzene-1,3-diisocyanate, Benzene,4-diisocyanato-1-methyl-, Toluene diisocyanate, commercial grade (2,4 (80%)- and 2,6 (20%)-), Diisocyanat-toluol [German], Tuluylendiisocyanat [German], NSC 56759, Tolueen-diisocyanaat [Dutch], Toluen-disocianato [Italian], CAS-584-84-9, CCRIS 3742, HSDB 874, Toluilenodwuizocyjanian [Polish], 2,4-diisocyanato-1-methyl-benzene, Di-isocyanate de toluylene [French], EINECS 209-544-5, Isocyanic-14C acid, 4-methyl-m-phenylene ester, UNII-17X7AFZ1GH, BRN 0744602, Hylene tcpa, Hylene trf, Hylene tm, tolylenediisocyanate, Hylene tm-65, 4963-53-5, Rubinate TDI 80/20, 2,4-DIISOCYANATE, DSSTox_CID_1361, Epitope ID:115138, EC 209-544-5, Benzene, diisocyanatomethyl-, DSSTox_RID_77374, DSSTox_GSID_24341, SCHEMBL15384, 2,4-TDI, analytical standard, SCHEMBL2477743, SCHEMBL2836347, 2,4-Diisocyanato-1-methylbenzene [Toluenediisocyanates], SCHEMBL19668132, SCHEMBL28553401, SCHEMBL29350148, NSC4791, Tolylene-2,4-diisocyanate, 95%, TOLUENE 2,4-DI-ISOCYANATE, NSC56759, TOLUENE DIISOCYANATE, 2,4-, Tox21_200144, Tox21_202058, Tox21_300160, BDBM50318488, EBC-03557, SBB064237, STL301891, Tolylene Diisocyanate (2,4, 2,6), AKOS000119430, TOLUENE 2,4-DIISOCYANATE [MI], Toluene-2,4-diisocyanate, tech. 80%, NCGC00091095-01, NCGC00091095-02, NCGC00091095-03, NCGC00091095-04, NCGC00091095-05, NCGC00253965-01, NCGC00257698-01, NCGC00259607-01, TOLUENE 2,4-DIISOCYANATE [HSDB], BS-44197, FT160363, Tolylene Diisocyanate (MIX OF ISOMERS), CAS-26471-62-5, NS00005144, ST50825051, EN300-20220, Q415183, Tolylene-2,4-diisocyanate, technical grade, 80%, Z104477324, Toluene 2,4-diisocyanate, purum, for electron microscopy, >=98.0% (GC), InChI=1/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H
Theoretical properties:
molecular_formula: C9H6N2O2
molecular_weight: 174.16 g/mol
exact_mass: 174.042927438 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Water-white to pale yellow liquid
color: Water-white to pale yellow liquid
odor: Sharp, pungent
boiling_point: 484 °F at 760 mmHg (NTP, 1992)
melting_point: 67.1 to 70.7 °F (NTP, 1992)
density: 1.22 at 77 °F (NTP, 1992) - Denser than water; will sink
solubility: Reacts with water (NTP, 1992)
flash_point: 250 °F (NTP, 1992)
vapor_pressure: 0.025 mmHg at 77 °F ; 1 mmHg at 176 °F (NTP, 1992)
Descriptions:
pubchem: Toluene Diisocyanate can cause cancer according to California Labor Code.
chebi: A toluene <em>meta</em>-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring.
chembl: TOLUENE DIISOCYANATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Toluene diisocyanate (TDI) is an organic compound with the formula CH3C6H3(NCO)2. Two of the six possible isomers are commercially important: 2,4-TDI (CAS: 584-84-9) and 2,6-TDI (CAS: 91-08-7). 2,4-TDI is produced in the pure state, but TDI is often marketed as 80/20 and 65/35 mixtures of the 2,4 and 2,6 isomers respectively. It is produced on a large scale, accounting for 34.1% of the global isocyanate market in 2000, second only to MDI. Approximately 1.4 billion kilograms were produced in 2000.  All isomers of TDI are colorless, although commercial samples can appear yellow.