5-(trifluoromethyl)thiophene-3-carbaldehyde

• ChemBase编号: 801572
• 分子式: C6H3F3OS
• 平均质量: 180.1476296
• 单一同位素质量: 179.98567038
• SMILES: s1cc(cc1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1csc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F3OS/c7-6(8,9)5-1-4(2-10)3-11-5/h1-3H
• InChIKey: BBSMPLJHWLTFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)thiophene-3-carbaldehyde
• IUPAC传统名: 5-(trifluoromethyl)thiophene-3-carbaldehyde
• 别名: 5-(TRIFLUOROMETHYL)THIOPHENE-3-CARBALDEHYDE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.476478
• LogD (pH = 7.4): 2.476478
• Log P: 2.476478
• 摩尔折射率: 35.5056 cm^3
• 极化性: 12.403562 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%