4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexanoic acid

• ChemBase编号: 97586
• 分子式: C7H5F9O2
• 平均质量: 292.0990288
• 单一同位素质量: 292.01458338
• SMILES: FC(F)(F)C(CCC(=O)O)(C(C(F)(F)F)(F)F)F
• Canonical SMILES: OC(=O)CCC(C(C(F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7H5F9O2/c8-4(6(11,12)13,2-1-3(17)18)5(9,10)7(14,15)16/h1-2H2,(H,17,18)
• InChIKey: IYOGFVCBZQWDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexanoic acid
• IUPAC传统名: 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hexanoic acid
• 别名: 4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hexanoic acid 97%

登记号

• MDL号: MFCD00155858
• PubChem SID: 162084184
• PubChem CID: 2775050

理论计算性质

• Acid pKa: 1.8680739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30621073
• LogD (pH = 7.4): -0.55462885
• Log P: 2.970543
• 摩尔折射率: 37.2362 cm^3
• 极化性: 14.159863 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

安全信息

• 保存注意事项: Corrosive