4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butan-1-one

• ChemBase编号: 95105
• 分子式: C11H8F6O2
• 平均质量: 286.1704392
• 单一同位素质量: 286.04284882
• SMILES: O=C(c1ccccc1)CC(C(F)(F)F)(O)C(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)CC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C11H8F6O2/c12-10(13,14)9(19,11(15,16)17)6-8(18)7-4-2-1-3-5-7/h1-5,19H,6H2
• InChIKey: VRLJBWKYHRJXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butan-1-one
• 别名: 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butyrophenone; 2-(2-Oxo-2-phenylethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol; 3-Hydroxy-1-phenyl-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-one

登记号

• CAS号: 731-00-0
• MDL号: MFCD08741390
• PubChem SID: 162081755
• PubChem CID: 11822231

理论计算性质

• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.6568265
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2574422
• LogD (pH = 7.4): -0.5659102
• Log P: 2.8443863
• 摩尔折射率: 53.3224 cm^3
• 极化性: 19.419737 Å^3

分子性质

理化性质

• 熔点: 55-60°C
• 沸点: 87-90°C/7mm
• 折射率: 1.4537

安全信息

• 保存注意事项: Harmful/Irritant