4-phenyl-5-(trifluoromethyl)thiophene-2-carbaldehyde

• ChemBase编号: 93702
• 分子式: C12H7F3OS
• 平均质量: 256.2435896
• 单一同位素质量: 256.0169705
• SMILES: s1c(cc(c1C(F)(F)F)c1ccccc1)C=O
• Canonical SMILES: O=Cc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H7F3OS/c13-12(14,15)11-10(6-9(7-16)17-11)8-4-2-1-3-5-8/h1-7H
• InChIKey: IFLVRBDCKIORRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC传统名: 4-phenyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• 别名: 4-Phenyl-5-(trifluoromethyl)thiophene-2-carboxaldehyde

登记号

• MDL号: MFCD06808643
• PubChem SID: 162080387
• PubChem CID: 26985236

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2561426
• LogD (pH = 7.4): 4.2561426
• Log P: 4.2561426
• 摩尔折射率: 60.4259 cm^3
• 极化性: 22.88962 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 98%