2-methyl-4-(2H5)phenylaniline

• ChemBase编号: 160267
• 分子式: C13H13N
• 平均质量: 183.24902
• 单一同位素质量: 183.10479942
• SMILES: c1(c(ccc(c1)c1ccccc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)c1ccccc1
• InChI: InChI=1S/C13H13N/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h2-9H,14H2,1H3
• InChIKey: WAFBISYQIGCOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(^2H₅)phenylaniline
• IUPAC传统名: 2-methyl-4-(^2H₅)phenylaniline
• 别名: 2-Methyl-4-phenylaniline; 4-Amino-3-methylbiphenyl; 4-Phenyl-2-methylaniline; 4-Amino-3-methylbiphenylSee A615010

登记号

• CAS号: 63019-98-7
• PubChem SID: 162254402
• PubChem CID: 45038137

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.287378
• LogD (pH = 7.4): 3.3047407
• Log P: 3.3049667
• 摩尔折射率: 60.9358 cm^3
• 极化性: 24.378351 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: Acetone; Benzene; Dichloromethane
• 外观: Off-White to Brown Low Melting Solid
• 熔点: 38-39°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A615000

Aromatic amine with carcinogenic and mutagenic properties.

参考文献

• El-Bayoumy, K., and Hecht, S.S.: J. Labelled Comp. Radiopharm., 18, 973 (1981)