4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline

• ChemBase编号: 9819
• 分子式: C14H10F6N2
• 平均质量: 320.2330192
• 单一同位素质量: 320.07481765
• SMILES: c1(c2cc(c(cc2)N)C(F)(F)F)cc(c(cc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)c1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C14H10F6N2/c15-13(16,17)9-5-7(1-3-11(9)21)8-2-4-12(22)10(6-8)14(18,19)20/h1-6H,21-22H2
• InChIKey: PJWQLRKRVISYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
• IUPAC传统名: 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
• 别名: 3,3'-Bis(trifluoromethyl)benzidine; 3,3'-Bis(trifluoromethyl)-4,4'-diaminobiphenyl; 3,3'-Bis(trifluoromethyl)benzidine; 3,3'-Bis(trifluoromethyl)biphenyl-4,4'-diamine 97%

登记号

• CAS号: 346-88-3
• MDL号: MFCD00236672
• PubChem SID: 160973126
• PubChem CID: 2736115

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.717963
• LogD (pH = 7.4): 3.7183118
• Log P: 3.7183163
• 摩尔折射率: 72.5424 cm^3
• 极化性: 25.805351 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 116-118°C; 180-181°C
• 闪点: 165°C

安全信息

• 保存注意事项: IRRITANT-HARMFUL; Toxic/Carcinogenic/Harmful
• TSCA收录: false

产品相关信息

• 纯度: 97%