2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoic acid

• ChemBase编号: 6677
• 分子式: C9HF17O2
• 平均质量: 464.0758944
• 单一同位素质量: 463.97050901
• SMILES: C(C(=O)O)(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C9HF17O2/c10-2(11,1(27)28)4(12,9(24,25)26)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,27,28)
• InChIKey: HVTQXQHCPONZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoic acid
• IUPAC传统名: 2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoic acid
• 别名: Perfluoro-3,5,5-trimethylhexanoic acid; Perfluoro(3,5,5-trimethylhexanoic) acid

登记号

• CAS号: 238403-51-5
• MDL号: MFCD01320752
• PubChem SID: 160969984
• PubChem CID: 2776395

理论计算性质

• Acid pKa: -6.518104
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6809115
• LogD (pH = 7.4): 1.6809115
• Log P: 5.210379
• 摩尔折射率: 48.0897 cm^3
• 极化性: 18.641722 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 200°C; 200°C/760mm

安全信息

• 保存注意事项: CORROSIVE; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 84%

详细说明

Apollo Scientific Ltd - PC3548

Liquid at room temperature