3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl 2-chloroacetate

• ChemBase编号: 95550
• 分子式: C13H7ClF6O2
• 平均质量: 344.6368992
• 单一同位素质量: 344.00387646
• SMILES: O=C(OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl
• Canonical SMILES: ClCC(=O)OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H7ClF6O2/c14-7-11(21)22-3-1-2-8-4-9(12(15,16)17)6-10(5-8)13(18,19)20/h4-6H,3,7H2
• InChIKey: BLBIRZVJBVTHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl 2-chloroacetate
• IUPAC传统名: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-yl 2-chloroacetate
• 别名: 3-[3,5-di(trifluoromethyl)phenyl]prop-2-ynyl 2-chloroacetate

登记号

• MDL号: MFCD00119512
• PubChem SID: 162082199
• PubChem CID: 2779972

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.413906
• LogD (pH = 7.4): 4.413906
• Log P: 4.413906
• 摩尔折射率: 64.3579 cm^3
• 极化性: 23.920177 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true