1-{4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl}ethan-1-one

• ChemBase编号: 100553
• 分子式: C15H9ClF4O2
• 平均质量: 332.6773728
• 单一同位素质量: 332.02272009
• SMILES: Fc1c(c(cc(c1)C(F)(F)F)Cl)Oc1ccc(cc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(cc1)Oc1c(F)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H9ClF4O2/c1-8(21)9-2-4-11(5-3-9)22-14-12(16)6-10(7-13(14)17)15(18,19)20/h2-7H,1H3
• InChIKey: DFXZCYWYZCZXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenyl}ethanone
• 别名: 1-[4-(2-Chloro-6-fluoro-4-(trifluoromethyl)-phenoxy)phenyl]ethanone; 4'-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]acetophenone 98%

登记号

• MDL号: MFCD04972727
• PubChem SID: 162087732
• PubChem CID: 40427102

理论计算性质

• Acid pKa: 16.194145
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6557755
• LogD (pH = 7.4): 4.6557755
• Log P: 4.6557755
• 摩尔折射率: 73.6965 cm^3
• 极化性: 27.25898 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant