2-methyl-4-phenylaniline hydrochloride

• ChemBase编号: 160268
• 分子式: C13H14ClN
• 平均质量: 219.70996
• 单一同位素质量: 219.08147713
• SMILES: c1(c(ccc(c1)c1ccccc1)N)C.Cl
• Canonical SMILES: Nc1ccc(cc1C)c1ccccc1.Cl
• InChI: InChI=1S/C13H13N.ClH/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11;/h2-9H,14H2,1H3;1H
• InChIKey: XMPYXYUWGANKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenylaniline hydrochloride
• IUPAC传统名: 2-methyl-4-phenylaniline hydrochloride
• 别名: 2-Methyl-4-phenylaniline-d5; 4-Amino-3-methylbiphenyl-d5; 4-Phenyl-2-methylaniline-d5; 4-Amino-3-methylbiphenyl-2',3',4',5',6'-d5; 3-methyl-1,1'-biphenyl-4-amine hydrochloride

登记号

• CAS号: 1020718-97-1
• MDL号: MFCD04039394
• PubChem SID: 162254403
• PubChem CID: 14068986

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: 24.355833 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 Crystals
• 熔点: 246 - 248°C; 38-39°C
• 疏水性(logP): 3.252

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - A615002

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)