2-(2H5)phenylaniline

• ChemBase编号: 159849
• 分子式: C12H11N
• 平均质量: 169.22244
• 单一同位素质量: 169.08914936
• SMILES: c1c(cccc1)c1c(cccc1)N
• Canonical SMILES: Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2
• InChIKey: TWBPWBPGNQWFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₅)phenylaniline
• IUPAC传统名: 2-(^2H₅)phenylaniline
• 别名: [1,1’-Biphenyl]-2-amine-d5; 2-Biphenylamine-d5; 2-Aminodiphenyl-d5; 2-Phenylaniline-d5; 2-Phenylbenzenamine-d5; o-Aminobiphenyl-d5; 2-Aminobiphenyl-2',3',4',5',6'-d5

登记号

• PubChem SID: 162253984
• PubChem CID: 21770951

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7753317
• LogD (pH = 7.4): 2.7913373
• Log P: 2.7915452
• 摩尔折射率: 55.8946 cm^3
• 极化性: 22.623095 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Brown Solid
• 熔点: 37-39°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A601768

Has a mutagenic potency

参考文献

• Cash, G., et al.: Mutat. Res., 491, 31 (2001)
• Cash, G., et al.: Environ. Toxicol. Chem., 21, 2095 (2001)
• Glende, C., et al.: Mutat. Res., 515, 15 (2001)