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

• ChemBase编号: 100702
• 分子式: C9H5BrClF3O
• 平均质量: 301.4876096
• 单一同位素质量: 299.91643912
• SMILES: O=C(c1cc(c(cc1)Cl)C(F)(F)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C9H5BrClF3O/c10-4-8(15)5-1-2-7(11)6(3-5)9(12,13)14/h1-3H,4H2
• InChIKey: MBXJRMPJQITKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanone
• 别名: 2-Bromo-4'-chloro-3'-(trifluoromethyl)acetophenone; 2-Bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-one; 5-(Bromoacetyl)-2-chlorobenzotrifluoride; 4-Chloro-3-(trifluoromethyl)phenacyl bromide

登记号

• CAS号: 630404-09-0
• MDL号: MFCD03094558
• PubChem SID: 162086920
• PubChem CID: 2782169

理论计算性质

• Acid pKa: 15.354539
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7356255
• LogD (pH = 7.4): 3.7356255
• Log P: 3.7356255
• 摩尔折射率: 54.976 cm^3
• 极化性: 20.338573 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: 36-38°C

安全信息

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