2,4-bis(15N)isocyanato-1-methylbenzene

• ChemBase ID: 178733
• Molecular Formular: C9H6N2O2
• Molecular Mass: 176.1429578
• Monoisotopic Mass: 176.03699723
• SMILES: c1cc(cc(c1C)[15N]=C=O)[15N]=C=O
• Canonical SMILES: O=C=[15N]c1ccc(c(c1)[15N]=C=O)C
• InChI: InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3/i10+1,11+1
• InChIKey: DVKJHBMWWAPEIU-LCTSPGJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(^1^5N)isocyanato-1-methylbenzene
• IUPAC Traditional name: 2,4-bis(^1^5N)isocyanato-1-methylbenzene
• Synonyms: 2,4-Diisocyanato-1-methylbenzene-15N2; Isocyanic Acid 4-Methyl-m-phenylene Ester-15N2; 1,3-Diisocyanato-4-methylbenzene-15N2; 2,4-Diisocyanatotoluene-15N2; 2,4-TDI-15N2; 2,4-Toluene Diisocyanate-15N2; 2,4-Toluylene Diisocyanate-15N2; 2,4-Tolylene Diisocyanate-15N2; 4-Methyl-1,3-phenylene Diisocyanate-15N2; 4-Methyl-m-phenylene Diisocyanate-15N2; 4-Methyl-m-phenylene-15N2 Isocyanate; NSC 4791-15N2; TDI 100-15N2; Toluene 2,4-Diisocyanate-15N2; Tolylene 2,4-Diisocyanate-15N2

Database IDs

• PubChem SID: 164234643
• PubChem CID: 71752625

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

DETAILS

Toronto Research Chemicals - T536712

Labelled Tolylene 2,4-Diisocyanate (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

REFERENCES

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