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

• ChemBase编号: 99722
• 分子式: C9H4BrF5O
• 平均质量: 303.023476
• 单一同位素质量: 301.93656785
• SMILES: Fc1c(ccc(c1C(F)(F)F)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C9H4BrF5O/c10-3-6(16)4-1-2-5(11)7(8(4)12)9(13,14)15/h1-2H,3H2
• InChIKey: KWSCRQQYUIUGDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162105309
• PubChem CID: 45933769

理论计算性质

• Acid pKa: 14.634336
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4169848
• LogD (pH = 7.4): 3.4169848
• Log P: 3.4169848
• 摩尔折射率: 50.604 cm^3
• 极化性: 18.273346 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

安全信息

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