5-(5-fluoro-2-methoxyphenyl)thiophene-2-carbaldehyde

• ChemBase编号: 811555
• 分子式: C12H9FO2S
• 平均质量: 236.2620632
• 单一同位素质量: 236.03072875
• SMILES: s1c(ccc1c1c(ccc(c1)F)OC)C=O
• Canonical SMILES: COc1ccc(cc1c1ccc(s1)C=O)F
• InChI: InChI=1S/C12H9FO2S/c1-15-11-4-2-8(13)6-10(11)12-5-3-9(7-14)16-12/h2-7H,1H3
• InChIKey: AORJVLHQNANGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-fluoro-2-methoxyphenyl)thiophene-2-carbaldehyde
• IUPAC传统名: 5-(5-fluoro-2-methoxyphenyl)thiophene-2-carbaldehyde
• 别名: 5-(5-FLUORO-2-METHOXYPHENYL)THIOPHENE-2-CARBALDEHYDE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2275918
• LogD (pH = 7.4): 3.2275918
• Log P: 3.2275918
• 摩尔折射率: 61.1318 cm^3
• 极化性: 24.02712 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%