2-fluoro-3-(trifluoromethoxy)benzoyl chloride

• ChemBase编号: 98940
• 分子式: C8H3ClF4O2
• 平均质量: 242.5548328
• 单一同位素质量: 241.9757699
• SMILES: O=C(c1c(c(ccc1)OC(F)(F)F)F)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1F)OC(F)(F)F
• InChI: InChI=1S/C8H3ClF4O2/c9-7(14)4-2-1-3-5(6(4)10)15-8(11,12)13/h1-3H
• InChIKey: HTSMSODHCUDYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-3-(trifluoromethoxy)benzoyl chloride
• IUPAC传统名: 2-fluoro-3-(trifluoromethoxy)benzoyl chloride
• 别名: 3-(Chlorocarbonyl)-alpha,alpha,alpha,2-tetrafluoroanisole; 3-(Chlorocarbonyl)-2-fluorophenyl trifluoromethyl ether; 2-Fluoro-3-(trifluoromethoxy)benzoyl chloride

登记号

• MDL号: MFCD07777180
• PubChem SID: 162085265
• PubChem CID: 26597871

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7379718
• LogD (pH = 7.4): 3.7379718
• Log P: 3.7379718
• 摩尔折射率: 40.4594 cm^3
• 极化性: 16.206413 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Store under Argon