4-(ethylsulfanyl)aniline hydrochloride

• ChemBase编号: 143963
• 分子式: C8H12ClNS
• 平均质量: 189.70558
• 单一同位素质量: 189.03789807
• SMILES: CCSc1ccc(cc1)N.Cl
• Canonical SMILES: CCSc1ccc(cc1)N.Cl
• InChI: InChI=1S/C8H11NS.ClH/c1-2-10-8-5-3-7(9)4-6-8;/h3-6H,2,9H2,1H3;1H
• InChIKey: OAPKBUGIPMOZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(ethylsulfanyl)aniline hydrochloride
• IUPAC传统名: 4-(ethylsulfanyl)aniline hydrochloride
• 别名: 4-(Ethylthio)aniline hydrochloride

登记号

• MDL号: MFCD18071223
• PubChem SID: 162238180
• PubChem CID: 18950019

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9790426
• LogD (pH = 7.4): 2.0249488
• Log P: 2.025567
• 摩尔折射率: 48.3151 cm^3
• 极化性: 18.211748 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): C8H12ClNS

详细说明

Sigma Aldrich - CBR00879

Other Notes
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