2-bromo-1-(3,4,5-trifluorophenyl)ethan-1-one

• ChemBase编号: 93744
• 分子式: C8H4BrF3O
• 平均质量: 253.0159696
• 单一同位素质量: 251.93976141
• SMILES: O=C(c1cc(c(c(c1)F)F)F)CBr
• Canonical SMILES: BrCC(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C8H4BrF3O/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3H2
• InChIKey: BZGHLWOQKOGDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(3,4,5-trifluorophenyl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(3,4,5-trifluorophenyl)ethanone
• 别名: 3,4,5-Trifluorophenacyl bromide

登记号

• MDL号: MFCD07368686
• PubChem SID: 162080410
• PubChem CID: 2783166

理论计算性质

• Acid pKa: 15.126203
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6818383
• LogD (pH = 7.4): 2.6818383
• Log P: 2.6818383
• 摩尔折射率: 44.8467 cm^3
• 极化性: 16.476818 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive/Harmful/Lachrymatory/Light Sensitive/Hygroscopic/Store under Argon/Keep Cold