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

• ChemBase编号: 29927
• 分子式: C9H5BrF4O
• 平均质量: 285.0330128
• 单一同位素质量: 283.94598966
• SMILES: C(C(=O)c1cc(c(cc1)F)C(F)(F)F)Br
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C9H5BrF4O/c10-4-8(15)5-1-2-7(11)6(3-5)9(12,13)14/h1-3H,4H2
• InChIKey: BUNOSKWLVXNWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
• 别名: 4-Fluoro-3-(trifluoromethyl)phenacyl bromide; 2-Bromo-4'-fluoro-3'-(trifluoromethyl)acetophenone; 4-Fluoro-3-(trifluoromethyl)phenacyl bromide 95%; 2-Bromo-1-(4-fluoro-3-(trifluoromethyl)phenyl)ethanone

登记号

• CAS号: 537050-14-9
• MDL号: MFCD03094509
• PubChem SID: 160993234
• PubChem CID: 2778787

理论计算性质

• Acid pKa: 15.429465
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.274283
• LogD (pH = 7.4): 3.274283
• Log P: 3.274283
• 摩尔折射率: 50.3876 cm^3
• 极化性: 18.274408 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: 42-44°C

安全信息

• 保存注意事项: Corrosive/Harmful/Lachrymatory/Light Sensitive/Keep Cold/Store under Argon; IRRITANT-HARMFUL, KEEP COLD, LACHRYMATOR, CORROSIVE
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%