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

• ChemBase编号: 29775
• 分子式: C8H6BrF3
• 平均质量: 239.0324496
• 单一同位素质量: 237.96049685
• SMILES: C(c1cc(c(cc1)Br)C)(F)(F)F
• Canonical SMILES: Brc1ccc(cc1C)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c1-5-4-6(8(10,11)12)2-3-7(5)9/h2-4H,1H3
• InChIKey: NXHNLJDFFBZSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromo-2-methyl-4-(trifluoromethyl)benzene
• IUPAC传统名: 1-bromo-2-methyl-4-(trifluoromethyl)benzene
• 别名: 4-Bromo-3-methylbenzotrifluoride; 1-Bromo-2-methyl-4-(trifluoromethyl)benzene; 4-Bromo-alpha,alpha,alpha-trifluoro-m-xylene; 4-Bromo-3-methylbenzotrifluoride 96%

登记号

• CAS号: 929000-62-4
• MDL号: MFCD09258773
• PubChem SID: 160993082
• PubChem CID: 22754141

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.1332684
• LogD (pH = 7.4): 4.1332684
• Log P: 4.1332684
• 摩尔折射率: 44.6957 cm^3
• 极化性: 16.346554 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 38-41°C/1mmHg
• 密度: 1.54

安全信息

• 保存注意事项: IRRITANT, FLAMMABLE; Irritant/Light Sensitive
• TSCA收录: false

产品相关信息

• 纯度: 95%; 98%