2-chloro-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl fluoride

• ChemBase编号: 100554
• 分子式: C9H4ClF5O
• 平均质量: 258.572476
• 单一同位素质量: 257.98708353
• SMILES: FC(c1ccc(cc1)C(F)(C(=O)F)Cl)(F)F
• Canonical SMILES: FC(=O)C(c1ccc(cc1)C(F)(F)F)(Cl)F
• InChI: InChI=1S/C9H4ClF5O/c10-8(12,7(11)16)5-1-3-6(4-2-5)9(13,14)15/h1-4H
• InChIKey: RWTWTFZJTYBGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl fluoride
• IUPAC传统名: 2-chloro-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl fluoride
• 别名: 2-Chloro-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl fluoride 98%

登记号

• MDL号: MFCD04972728
• PubChem SID: 162086935
• PubChem CID: 44717753

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9360185
• LogD (pH = 7.4): 3.9360185
• Log P: 3.9360185
• 摩尔折射率: 47.6001 cm^3
• 极化性: 17.162558 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