2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid

• ChemBase编号: 98331
• 分子式: C13H6F6O3
• 平均质量: 324.1753592
• 单一同位素质量: 324.02211337
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(oc1C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H6F6O3/c14-12(15,16)7-3-1-6(2-4-7)9-5-8(11(20)21)10(22-9)13(17,18)19/h1-5H,(H,20,21)
• InChIKey: UMUWHXLZKPSRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid
• IUPAC传统名: 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid
• 别名: 5-[4-(Trifluoromethyl)phenyl]-2-(trifluoromethyl)furan-3-carboxylic acid 97%

登记号

• MDL号: MFCD01313495
• PubChem SID: 162084775
• PubChem CID: 2778104

理论计算性质

• Acid pKa: 4.17967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.676054
• LogD (pH = 7.4): 0.9668128
• Log P: 4.013999
• 摩尔折射率: 62.6662 cm^3
• 极化性: 23.184761 Å^3
• 极化表面积: 50.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 175-178°C

安全信息

• 保存注意事项: Irritant