4-isocyanato-2,6-bis(trifluoromethyl)pyridine

• ChemBase编号: 800608
• 分子式: C8H2F6N2O
• 平均质量: 256.1046992
• 单一同位素质量: 256.00713201
• SMILES: n1c(cc(cc1C(F)(F)F)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1cc(nc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2F6N2O/c9-7(10,11)5-1-4(15-3-17)2-6(16-5)8(12,13)14/h1-2H
• InChIKey: ZYOMICXXLAKTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-isocyanato-2,6-bis(trifluoromethyl)pyridine
• IUPAC传统名: 4-isocyanato-2,6-bis(trifluoromethyl)pyridine
• 别名: 4-ISOCYANATO-2,6-BIS(TRIFLUOROMETHYL)PYRIDINE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1925266
• LogD (pH = 7.4): 3.1925266
• Log P: 3.1925266
• 摩尔折射率: 44.1765 cm^3
• 极化性: 15.015099 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%