6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase编号: 16912
• 分子式: C10H12O2S
• 平均质量: 196.26608
• 单一同位素质量: 196.05580062
• SMILES: c1(c2c(sc1)CC(CC2)C)C(=O)O
• Canonical SMILES: CC1CCc2c(C1)scc2C(=O)O
• InChI: InChI=1S/C10H12O2S/c1-6-2-3-7-8(10(11)12)5-13-9(7)4-6/h5-6H,2-4H2,1H3,(H,11,12)
• InChIKey: SPYKIQRRGBUFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC传统名: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• 别名: 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid; 6-Methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid

登记号

• CAS号: 438213-69-5
• MDL号: MFCD03296469
• PubChem SID: 160980219
• PubChem CID: 4746853

理论计算性质

• Acid pKa: 3.5379398
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3278122
• LogD (pH = 7.4): -0.080720715
• Log P: 3.2829833
• 摩尔折射率: 52.3889 cm^3
• 极化性: 19.67135 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: 178 - 180°C
• 疏水性(logP): 3.74

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%