methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

• ChemBase编号: 89613
• 分子式: C10H12O2S
• 平均质量: 196.26608
• 单一同位素质量: 196.05580062
• SMILES: s1c(cc2c1CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C10H12O2S/c1-12-10(11)9-6-7-4-2-3-5-8(7)13-9/h6H,2-5H2,1H3
• InChIKey: DRUHJJUOXRIIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• IUPAC传统名: methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• 别名: Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate; 2-(Methoxycarbonyl)-4,5,6,7-tetrahydrobenzo[b]thiophene; Methyl 4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate; methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

登记号

• CAS号: 91489-09-7
• MDL号: MFCD06654963
• PubChem SID: 162076479
• PubChem CID: 3549325

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4742978
• LogD (pH = 7.4): 3.4742978
• Log P: 3.4742978
• 摩尔折射率: 52.3935 cm^3
• 极化性: 19.920502 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.406

安全信息

• 保存注意事项: Harmful/Irritant

产品相关信息

• 纯度: 95%