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

• ChemBase编号: 100206
• 分子式: C9H5BrF4O
• 平均质量: 285.0330128
• 单一同位素质量: 283.94598966
• SMILES: O=C(c1c(c(ccc1)C(F)(F)F)F)CBr
• Canonical SMILES: BrCC(=O)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C9H5BrF4O/c10-4-7(15)5-2-1-3-6(8(5)11)9(12,13)14/h1-3H,4H2
• InChIKey: HFALZDRQGOFSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethanone
• 别名: 2-Bromo-2'-fluoro-3'-(trifluoromethyl)acetophenone; 2-Bromo-1-[2-fluoro-3-(trifluoromethyl)]ethan-1-one; 2-Fluoro-3-(trifluoromethyl)phenacyl bromide

登记号

• MDL号: MFCD03094504
• PubChem SID: 162086274
• PubChem CID: 2778779

理论计算性质

• Acid pKa: 14.56406
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.274283
• LogD (pH = 7.4): 3.2742827
• Log P: 3.274283
• 摩尔折射率: 50.3876 cm^3
• 极化性: 18.27618 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 46.9-47.7°C

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Keep Cold