[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanol

• ChemBase编号: 96429
• 分子式: C12H9F3OS
• 平均质量: 258.2594696
• 单一同位素质量: 258.03262057
• SMILES: s1c(c(c2ccccc2)cc1CO)C(F)(F)F
• Canonical SMILES: OCc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3OS/c13-12(14,15)11-10(6-9(7-16)17-11)8-4-2-1-3-5-8/h1-6,16H,7H2
• InChIKey: AUJMSBKJCOVWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanol
• IUPAC传统名: [4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methanol
• 别名: 4-Phenyl-5-(trifluoromethyl)thien-2ylmethanol; 2-(Hydroxymethyl)-4-phenyl-5-(trifluoromethyl)thiophene

登记号

• MDL号: MFCD01934530
• PubChem SID: 162083078
• PubChem CID: 2781490

理论计算性质

• Acid pKa: 14.194391
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7762907
• LogD (pH = 7.4): 3.7762907
• Log P: 3.7762907
• 摩尔折射率: 60.6578 cm^3
• 极化性: 23.42499 Å^3
• 极化表面积: 20.23 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