1-[2,6-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one

• ChemBase编号: 95180
• 分子式: C10H5BrF6O
• 平均质量: 335.0405192
• 单一同位素质量: 333.9427961
• SMILES: FC(c1c(c(ccc1)C(F)(F)F)C(=O)CBr)(F)F
• Canonical SMILES: BrCC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5BrF6O/c11-4-7(18)8-5(9(12,13)14)2-1-3-6(8)10(15,16)17/h1-3H,4H2
• InChIKey: IBTFDDRKECYJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,6-bis(trifluoromethyl)phenyl]-2-bromoethan-1-one
• IUPAC传统名: 1-[2,6-bis(trifluoromethyl)phenyl]-2-bromoethanone
• 别名: 2',6'-Bis(trifluoromethyl)-2-bromoacetophenone; 2,6-Bis(trifluoromethyl)phenacyl bromide

登记号

• MDL号: MFCD04038224
• PubChem SID: 162081830
• PubChem CID: 2778265

理论计算性质

• Acid pKa: 14.445565
• 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: 20.078661 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

安全信息

• 保存注意事项: Corrosive