4-isocyanato-N,N-bis(4-isocyanatophenyl)aniline

• ChemBase编号: 179275
• 分子式: C21H12N4O3
• 平均质量: 368.34498
• 单一同位素质量: 368.09094026
• SMILES: c1(ccc(cc1)N(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)N(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O
• InChI: InChI=1S/C21H12N4O3/c26-13-22-16-1-7-19(8-2-16)25(20-9-3-17(4-10-20)23-14-27)21-11-5-18(6-12-21)24-15-28/h1-12H
• InChIKey: IIJYXXMUZSBGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-isocyanato-N,N-bis(4-isocyanatophenyl)aniline
• IUPAC传统名: 4-isocyanato-N,N-bis(4-isocyanatophenyl)aniline
• 别名: 4-Isocyanato-N,N-bis(4-isocyanatophenyl)benzenamine; Isocyanic Acid Nitrilotri-p-phenylene Ester; 4,4',4''-Triisocyanatotriphenylamine; TIPA; Tris(p-isocyanatophenyl)amine

登记号

• CAS号: 19759-70-7
• PubChem SID: 164235185
• PubChem CID: 3275034

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.023473
• LogD (pH = 7.4): 5.0234733
• Log P: 5.0234733
• 摩尔折射率: 106.4345 cm^3
• 极化性: 37.57389 Å^3
• 极化表面积: 91.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 148°C

详细说明

Toronto Research Chemicals - T885000

A fluorescent trifunctional highly symmetric probe. Shows remarkably high nonlinear optical properties.

参考文献

• Bollaert, V., et al.: Adv. Mater., 5, 4, 268 (1993)