4-[(trifluoromethyl)sulfanyl]benzoyl bromide

• ChemBase编号: 94531
• 分子式: C8H4BrF3OS
• 平均质量: 285.0809696
• 单一同位素质量: 283.91183241
• SMILES: S(c1ccc(cc1)C(=O)Br)C(F)(F)F
• Canonical SMILES: BrC(=O)c1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C8H4BrF3OS/c9-7(13)5-1-3-6(4-2-5)14-8(10,11)12/h1-4H
• InChIKey: CLLWDNRSAAVNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(trifluoromethyl)sulfanyl]benzoyl bromide
• IUPAC传统名: 4-[(trifluoromethyl)sulfanyl]benzoyl bromide
• 别名: 4-[(Trifluoromethyl)thio]benzoyl bromide

登记号

• MDL号: MFCD09258932
• PubChem SID: 162081185
• PubChem CID: 26985212

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2829375
• LogD (pH = 7.4): 4.2829375
• Log P: 4.2829375
• 摩尔折射率: 52.7571 cm^3
• 极化性: 19.598072 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true