3-(3-chlorophenyl)aniline hydrochloride

• ChemBase编号: 91566
• 分子式: C12H11Cl2N
• 平均质量: 240.12844
• 单一同位素质量: 239.02685472
• SMILES: Clc1cc(ccc1)c1cc(ccc1)N.Cl
• Canonical SMILES: Nc1cccc(c1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C12H10ClN.ClH/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;/h1-8H,14H2;1H
• InChIKey: JEOZJBKHTNUXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)aniline hydrochloride
• IUPAC传统名: 3-(3-chlorophenyl)aniline hydrochloride
• 别名: 3'-Chloro-[1,1'-biphenyl]-3-amine hydrochloride; (3′-Chlorobiphenyl-3-yl)amine hydrochloride

登记号

• CAS号: 854234-49-4
• MDL号: MFCD06739429
• PubChem SID: 162078265
• PubChem CID: 2757424

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3821971
• LogD (pH = 7.4): 3.3954186
• Log P: 3.3955898
• 摩尔折射率: 60.6994 cm^3
• 极化性: 24.333107 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

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C12H11Cl2N

详细说明

Sigma Aldrich - CBR00780

Other Notes
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