2-bromo-1-(chloromethyl)-4-(trifluoromethyl)benzene

• ChemBase编号: 97543
• 分子式: C8H5BrClF3
• 平均质量: 273.4775096
• 单一同位素质量: 271.9215245
• SMILES: ClCc1c(cc(cc1)C(F)(F)F)Br
• Canonical SMILES: ClCc1ccc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C8H5BrClF3/c9-7-3-6(8(11,12)13)2-1-5(7)4-10/h1-3H,4H2
• InChIKey: FFTAVZITFBFVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(chloromethyl)-4-(trifluoromethyl)benzene
• IUPAC传统名: 2-bromo-1-(chloromethyl)-4-(trifluoromethyl)benzene
• 别名: 2-bromo-4-trifluoromethylbenzyl chloride; 3-Bromo-4-(chloromethyl)benzotrifluoride; 2-Bromo-1-(chloromethyl)-4-(trifluoromethyl)benzene; 2-Bromo-4-(trifluoromethyl)benzyl chloride

登记号

• CAS号: 480438-96-8
• MDL号: MFCD03094249
• PubChem SID: 162084150
• PubChem CID: 2778356

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.207089
• LogD (pH = 7.4): 4.207089
• Log P: 4.207089
• 摩尔折射率: 49.5214 cm^3
• 极化性: 18.382208 Å^3
• 极化表面积: 0.0 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: Corrosive/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold