3-(2-methylphenyl)aniline hydrochloride

• ChemBase编号: 144103
• 分子式: C13H14ClN
• 平均质量: 219.70996
• 单一同位素质量: 219.08147713
• SMILES: Cc1ccccc1c1cccc(c1)N.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccccc1C.Cl
• InChI: InChI=1S/C13H13N.ClH/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11;/h2-9H,14H2,1H3;1H
• InChIKey: AQCGDYFRDPMZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)aniline hydrochloride
• IUPAC传统名: 3-(2-methylphenyl)aniline hydrochloride
• 别名: (2′-Methylbiphenyl-3-yl)amine hydrochloride

登记号

• MDL号: MFCD04117325
• PubChem SID: 162238320
• PubChem CID: 2759821

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2755592
• LogD (pH = 7.4): 3.3045835
• Log P: 3.3049667
• 摩尔折射率: 60.9358 cm^3
• 极化性: 24.359646 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

产品相关信息

• Empirical Formula (Hill Notation): C13H14ClN

详细说明

Sigma Aldrich - CBR00938

Other Notes
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