5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride

• ChemBase编号: 96618
• 分子式: C12H5BrClF3O2
• 平均质量: 353.5191096
• 单一同位素质量: 351.91135374
• SMILES: o1c(c(cc1c1ccc(cc1)Br)C(=O)Cl)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)c1cc(c(o1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C12H5BrClF3O2/c13-7-3-1-6(2-4-7)9-5-8(11(14)18)10(19-9)12(15,16)17/h1-5H
• InChIKey: JKDFNLKADRLBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride
• IUPAC传统名: 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carbonyl chloride
• 别名: 5-(4-bromophenyl)-2-(trifluoromethyl)-3-furoyl chloride

登记号

• MDL号: MFCD01313858
• PubChem SID: 162083267
• PubChem CID: 2781808

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4382324
• LogD (pH = 7.4): 4.4382324
• Log P: 4.4382324
• 摩尔折射率: 68.1738 cm^3
• 极化性: 26.14455 Å^3
• 极化表面积: 30.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true