2,4-diisocyanato-1-methylbenzene

• ChemBase ID: 178732
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1cc(cc(c1C)N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)N=C=O)C
• InChI: InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
• InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diisocyanato-1-methylbenzene
• IUPAC Traditional name: toluene diisocyanate
• Synonyms: 2,4-Diisocyanato-1-methylbenzene; Isocyanic Acid 4-Methyl-m-phenylene Ester; 1,3-Diisocyanato-4-methylbenzene; 2,4-Diisocyanatotoluene; 2,4-TDI; 2,4-Toluene Diisocyanate; 2,4-Toluylene Diisocyanate; 2,4-Tolylene Diisocyanate; 4-Methyl-1,3-phenylene diisocyanate; 4-Methyl-m-phenylene Diisocyanate; 4-Methyl-m-phenylene Isocyanate; NSC 4791; NSC 56759; TDI 100; Toluene 2,4-Diisocyanate; Tolylene 2,4-Diisocyanate

Database IDs

• CAS Number: 584-84-9
• PubChem SID: 164234642
• PubChem CID: 11443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3057785
• LogD (pH = 7.4): 2.3057785
• Log P: 2.3057785
• Molar Refractivity: 49.2432 cm^3
• Polarizability: 16.751617 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T536710

Occupational asthma is the principal cause of work-related respiratory disease in the industrial world. Toluene-2,4-diisocyanate (TDI) is one of the most common respiratory sensitizers leading to occupational asthma.

REFERENCES

• Vanoirbeek, J., et al.: Toxicol. Sci., 2004, 80, 310 (2004)
• Crameri, R., et al.: Allergy, 60, 1227 (2004)
• Ku, H., et al.: Toxicol. Lett., 190, 231 (2004)