2-bromo-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 100570
• 分子式: C9H6BrF3O2
• 平均质量: 283.0419496
• 单一同位素质量: 281.95032609
• SMILES: O=C(c1cc(c(cc1)O)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C9H6BrF3O2/c10-4-8(15)5-1-2-7(14)6(3-5)9(11,12)13/h1-3,14H,4H2
• InChIKey: ZGNDGYJPHFCODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
• 别名: 2-Bromo-4'-hydroxy-3'-(trifluoromethyl)acetophenone; 5-(Bromoacetyl)-2-hydroxybenzotrifluoride; 4-Hydroxy-3-(trifluoromethyl)phenacyl bromide

登记号

• MDL号: MFCD03094543
• PubChem SID: 162087024
• PubChem CID: 2778835

理论计算性质

• Acid pKa: 6.6001143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7951045
• LogD (pH = 7.4): 1.9856211
• Log P: 2.8280156
• 摩尔折射率: 52.1521 cm^3
• 极化性: 19.047737 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/Lachrymatory/Keep Cold