[2-bromo-5-(trifluoromethyl)phenyl]methanol

• ChemBase编号: 52987
• 分子式: C8H6BrF3O
• 平均质量: 255.0318496
• 单一同位素质量: 253.95541147
• SMILES: C(O)c1c(ccc(c1)C(F)(F)F)Br
• Canonical SMILES: OCc1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3,13H,4H2
• InChIKey: RXASTJJSPATSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-bromo-5-(trifluoromethyl)phenyl]methanol
• IUPAC传统名: [2-bromo-5-(trifluoromethyl)phenyl]methanol
• 别名: (2-Bromo-5-(trifluoromethyl)phenyl)methanol; 2-Bromo-5-trifluoromethylbenzyl alcohol; 4-Bromo-3-(hydroxymethyl)benzotrifluoride; 2-Bromo-5-(trifluoromethyl)benzyl alcohol

登记号

• CAS号: 869725-53-1
• MDL号: MFCD04973761
• PubChem SID: 162057750
• PubChem CID: 2756248

理论计算性质

• Acid pKa: 14.684091
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.852497
• LogD (pH = 7.4): 2.852497
• Log P: 2.852497
• 摩尔折射率: 46.4704 cm^3
• 极化性: 17.15551 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%