pentafluorophenyl 4-[5-(trifluoromethyl)pyridin-2-yl]benzoate

• ChemBase编号: 97373
• 分子式: C19H7F8NO2
• 平均质量: 433.2516056
• 单一同位素质量: 433.03490423
• SMILES: Fc1c(c(c(c(c1OC(=O)c1ccc(cc1)c1ccc(cn1)C(F)(F)F)F)F)F)F
• Canonical SMILES: O=C(c1ccc(cc1)c1ccc(cn1)C(F)(F)F)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C19H7F8NO2/c20-12-13(21)15(23)17(16(24)14(12)22)30-18(29)9-3-1-8(2-4-9)11-6-5-10(7-28-11)19(25,26)27/h1-7H
• InChIKey: FXVFNQGTIWSDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 4-[5-(trifluoromethyl)pyridin-2-yl]benzoate
• IUPAC传统名: pentafluorophenyl 4-[5-(trifluoromethyl)pyridin-2-yl]benzoate
• 别名: pentafluorophenyl 4-[5-(trifluoromethyl)pyrid-2-yl]benzoate; Pentafluorophenyl 4-[5-(trifluoromethyl)pyridin-2-yl]benzoate 95%

登记号

• CAS号: 910036-89-4
• MDL号: MFCD09817480
• PubChem SID: 162083983
• PubChem CID: 24229536

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.039422
• LogD (pH = 7.4): 6.041417
• Log P: 6.041443
• 摩尔折射率: 87.5239 cm^3
• 极化性: 32.590782 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 90%