1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one

• ChemBase编号: 6455
• 分子式: C10H5BrF6O
• 平均质量: 335.0405192
• 单一同位素质量: 333.9427961
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5BrF6O/c11-4-8(18)5-1-6(9(12,13)14)3-7(2-5)10(15,16)17/h1-3H,4H2
• InChIKey: ZEKBFXJTIAEUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one
• IUPAC传统名: 1-[3,5-bis(trifluoromethyl)phenyl]-2-bromoethanone
• 别名: 3',5'-Bis(trifluoromethyl)-2-bromoacetophenone; 2-bromo-1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one; 3',5'-Bis(trifluoromethyl)-2-bromoacetophenone; 1-[3,5-Bis(trifluoromethyl)phenyl]-2-bromoethan-1-one; 3,5-Bis(trifluoromethyl)phenacyl bromide 97%

登记号

• CAS号: 131805-94-2
• MDL号: MFCD00792434
• PubChem SID: 160969762
• PubChem CID: 2736170

理论计算性质

• Acid pKa: 15.2313
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0094295
• LogD (pH = 7.4): 4.0094295
• Log P: 4.0094295
• 摩尔折射率: 56.1449 cm^3
• 极化性: 20.076815 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 44-46°C; 49-51°C

安全信息

• 保存注意事项: Corrosive/Keep Cold; IRRITANT, CORROSIVE
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%