2,4-diisocyanato-1-methylbenzene

• ChemBase编号: 178732
• 分子式: C9H6N2O2
• 平均质量: 174.15614
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,4-diisocyanato-1-methylbenzene
• IUPAC传统名: toluene diisocyanate
• 别名: 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

登记号

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3057785
• LogD (pH = 7.4): 2.3057785
• Log P: 2.3057785
• 摩尔折射率: 49.2432 cm^3
• 极化性: 16.751617 Å^3
• 极化表面积: 58.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Clear Colourless Oil

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

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.

参考文献

• 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)