2-bromo-1-[4-hydroxy-2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 100571
• 分子式: C9H6BrF3O2
• 平均质量: 283.0419496
• 单一同位素质量: 281.95032609
• SMILES: O=C(c1c(cc(cc1)O)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1C(F)(F)F)O
• InChI: InChI=1S/C9H6BrF3O2/c10-4-8(15)6-2-1-5(14)3-7(6)9(11,12)13/h1-3,14H,4H2
• InChIKey: XGDKECCETITMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[4-hydroxy-2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
• 别名: 2-Bromo-4'-hydroxy-2'-(trifluoromethyl)acetophenone; 4-Hydroxy-2-(trifluoromethyl)phenacyl bromide

登记号

• MDL号: MFCD03094544
• PubChem SID: 162087742
• PubChem CID: 2778837

理论计算性质

• Acid pKa: 7.3934345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.822539
• LogD (pH = 7.4): 2.5267859
• Log P: 2.8280156
• 摩尔折射率: 52.1521 cm^3
• 极化性: 19.048044 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive