4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

• ChemBase编号: 80732
• 分子式: C9H10O2S
• 平均质量: 182.2395
• 单一同位素质量: 182.04015056
• SMILES: s1c(c2c(c1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)
• InChIKey: ZBNTUDLPJCXPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
• IUPAC传统名: 4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
• 别名: 4,5,6,7-Tetrahydro-2-benzothiophene-1-carboxylic acid; 4,5,6,7-Tetrahydro-benzo[c]thiophene-1-carboxylic acid; 1-Carboxy-4,5,6,7-tetrahydrobenzo[c]thiophene; 4,5,6,7-Tetrahydro-2-benzothiophene-1-carboxylic acid; 4,5,6,7-Tetrahydrobenzo[c]thiophene-1-carboxylic acid; 4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid

登记号

• CAS号: 6435-75-2
• MDL号: MFCD03086149
• PubChem SID: 162067852
• PubChem CID: 299400

理论计算性质

• Acid pKa: 3.3642468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8742422
• LogD (pH = 7.4): -0.41571411
• Log P: 2.9959643
• 摩尔折射率: 47.6863 cm^3
• 极化性: 17.843246 Å^3
• 极化表面积: 37.3 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

• 熔点: 198-202°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C9H10O2S

详细说明

Sigma Aldrich - CBR00341

Other Notes
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