[5-methyl-2-(trifluoromethyl)furan-3-yl]methanol

• ChemBase编号: 95517
• 分子式: C7H7F3O2
• 平均质量: 180.1244896
• 单一同位素质量: 180.03981412
• SMILES: o1c(c(cc1C)CO)C(F)(F)F
• Canonical SMILES: OCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C7H7F3O2/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2,11H,3H2,1H3
• InChIKey: LNUBNANARKGWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-methyl-2-(trifluoromethyl)furan-3-yl]methanol
• IUPAC传统名: [5-methyl-2-(trifluoromethyl)furan-3-yl]methanol
• 别名: [5-methyl-2-(trifluoromethyl)-3-furyl]methanol

登记号

• MDL号: MFCD02677715
• PubChem SID: 162082166
• PubChem CID: 2779897

理论计算性质

• Acid pKa: 14.177838
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.3435525
• LogD (pH = 7.4): 1.3435525
• Log P: 1.3435525
• 摩尔折射率: 36.3882 cm^3
• 极化性: 12.889215 Å^3
• 极化表面积: 33.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true