2-chloro-1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}ethan-1-one

• ChemBase编号: 237360
• 分子式: C11H7ClF3N3O
• 平均质量: 289.6409896
• 单一同位素质量: 289.0229742
• SMILES: c1(nnn(c1)c1cc(C(F)(F)F)ccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1nnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N3O/c12-5-10(19)9-6-18(17-16-9)8-3-1-2-7(4-8)11(13,14)15/h1-4,6H,5H2
• InChIKey: FAVVYLJBROZOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}ethan-1-one
• IUPAC传统名: 2-chloro-1-{1-[3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl}ethanone
• 别名: 2-chloro-1-{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}ethan-1-one

登记号

• MDL号: MFCD22369938
• PubChem SID: 164293270
• PubChem CID: 71755915

理论计算性质

• Acid pKa: 13.251246
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0368786
• LogD (pH = 7.4): 3.036878
• Log P: 3.0368786
• 摩尔折射率: 63.5344 cm^3
• 极化性: 23.3993 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 162 - 164°C
• 疏水性(logP): 2.618

产品相关信息

• 纯度: 95%