2-(propan-2-ylsulfanyl)aniline hydrochloride

• ChemBase编号: 143869
• 分子式: C9H14ClNS
• 平均质量: 203.73216
• 单一同位素质量: 203.05354813
• SMILES: CC(C)Sc1ccccc1N.Cl
• Canonical SMILES: CC(Sc1ccccc1N)C.Cl
• InChI: InChI=1S/C9H13NS.ClH/c1-7(2)11-9-6-4-3-5-8(9)10;/h3-7H,10H2,1-2H3;1H
• InChIKey: SAXURRYWDUKWPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-ylsulfanyl)aniline hydrochloride
• IUPAC传统名: 2-(isopropylsulfanyl)aniline hydrochloride
• 别名: 2-(Isopropylthio)aniline hydrochloride

登记号

• MDL号: MFCD11841393
• PubChem SID: 162238086
• PubChem CID: 45596039

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.332403
• LogD (pH = 7.4): 2.3382885
• Log P: 2.3383641
• 摩尔折射率: 52.7831 cm^3
• 极化性: 20.063356 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H14ClNS

详细说明

Sigma Aldrich - CBR00953

Other Notes
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