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

• ChemBase编号: 100575
• 分子式: C10H8BrF3O2
• 平均质量: 297.0685296
• 单一同位素质量: 295.96597616
• SMILES: O=C(c1cc(c(cc1)OC)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C(F)(F)F)OC
• InChI: InChI=1S/C10H8BrF3O2/c1-16-9-3-2-6(8(15)5-11)4-7(9)10(12,13)14/h2-4H,5H2,1H3
• InChIKey: USQADSVCNKYKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanone
• 别名: 2-Bromo-4'-methoxy-3'-(trifluoromethyl)acetophenone; 2-Bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethan-1-one; 5-(Bromoacetyl)-2-methoxybenzotrifluoride; 4-(Bromoacetyl)-2-(trifluoromethyl)anisole; 4-Methoxy-3-(trifluoromethyl)phenacyl bromide 97%

登记号

• MDL号: MFCD03094546
• PubChem SID: 162087339
• PubChem CID: 2778932

理论计算性质

• Acid pKa: 15.5557375
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9739096
• LogD (pH = 7.4): 2.9739096
• Log P: 2.9739096
• 摩尔折射率: 56.6344 cm^3
• 极化性: 20.8647 Å^3
• 极化表面积: 26.3 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: 71-72°C

安全信息

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