2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase编号: 94603
• 分子式: C10H7BrF6O
• 平均质量: 337.0563992
• 单一同位素质量: 335.95844616
• SMILES: BrCc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: BrCc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C10H7BrF6O/c11-5-6-1-3-7(4-2-6)8(18,9(12,13)14)10(15,16)17/h1-4,18H,5H2
• InChIKey: LVLBRKWIJOFEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC传统名: 2-[4-(bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• 别名: 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)]benzyl bromide; 1-(Bromomethyl)-4-[perfluoro(2-hydroxyprop-2-yl)]benzene; 2-[4-(Bromomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

登记号

• CAS号: 202134-57-4
• MDL号: MFCD09998077
• PubChem SID: 162081257
• PubChem CID: 23527396

理论计算性质

• Acid pKa: 7.416443
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.8671343
• LogD (pH = 7.4): 3.579894
• Log P: 3.8723617
• 摩尔折射率: 56.1843 cm^3
• 极化性: 20.606964 Å^3
• 极化表面积: 20.23 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: Toxic/Corrosive/Lachrymatory