7-chloro-3-methyl-1-benzothiophene

• ChemBase编号: 87195
• 分子式: C9H7ClS
• 平均质量: 182.66988
• 单一同位素质量: 181.9956989
• SMILES: s1c2c(cccc2c(c1)C)Cl
• Canonical SMILES: Cc1csc2c1cccc2Cl
• InChI: InChI=1S/C9H7ClS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,1H3
• InChIKey: PIURQZBTTSWWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-methyl-1-benzothiophene
• IUPAC传统名: 7-chloro-3-methyl-1-benzothiophene
• 别名: 7-Chloro-3-methylbenzothiophene; 7-Chloro-3-methylbenzo[b]thiophene; 7-Chloro-3-methyl-1-benzothiophene

登记号

• CAS号: 17514-68-0
• MDL号: MFCD07787491
• PubChem SID: 162074311
• PubChem CID: 20242118

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.9667368
• LogD (pH = 7.4): 3.9667368
• Log P: 3.9667368
• 摩尔折射率: 49.2441 cm^3
• 极化性: 20.136127 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - C369380

Intermediate in the preparation of imidazole antifungal agents.

参考文献

• Nussbaumer, P. et al.; J. Med. Chem. 34, 65 (1991)