5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoic acid

• ChemBase编号: 99019
• 分子式: C7H5F9O2
• 平均质量: 292.0990288
• 单一同位素质量: 292.01458338
• SMILES: OC(=O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H5F9O2/c8-5(9,10)4(6(11,12)13,7(14,15)16)2-1-3(17)18/h1-2H2,(H,17,18)
• InChIKey: KLCHKVPLFZBIKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoic acid
• IUPAC传统名: 5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanoic acid
• 别名: 4,4-Bis(trifluoromethyl)-5,5,5-trifluoropentanoic acid

登记号

• MDL号: MFCD00156043
• PubChem SID: 162085321
• PubChem CID: 2773250

理论计算性质

• Acid pKa: 1.8183689
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.25130445
• LogD (pH = 7.4): -0.47895935
• Log P: 3.046675
• 摩尔折射率: 38.2938 cm^3
• 极化性: 14.165118 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 82-83°C

安全信息

• 保存注意事项: Corrosive