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

• ChemBase编号: 100237
• 分子式: C9H5BrF4O
• 平均质量: 285.0330128
• 单一同位素质量: 283.94598966
• SMILES: O=C(c1cc(c(cc1)C(F)(F)F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C9H5BrF4O/c10-4-8(15)5-1-2-6(7(11)3-5)9(12,13)14/h1-3H,4H2
• InChIKey: USBBZWYHNIANDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03094511
• PubChem SID: 162086440
• PubChem CID: 2778795

理论计算性质

• Acid pKa: 15.223479
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.274283
• LogD (pH = 7.4): 3.274283
• Log P: 3.274283
• 摩尔折射率: 50.3876 cm^3
• 极化性: 18.27486 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: 29-31°C

安全信息

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