3-(3-fluorophenyl)oxolane-3-carbonitrile

• ChemBase编号: 308367
• 分子式: C11H10FNO
• 平均质量: 191.2016032
• 单一同位素质量: 191.07464217
• SMILES: C1(C#N)(c2cc(F)ccc2)COCC1
• Canonical SMILES: N#CC1(COCC1)c1cccc(c1)F
• InChI: InChI=1S/C11H10FNO/c12-10-3-1-2-9(6-10)11(7-13)4-5-14-8-11/h1-3,6H,4-5,8H2
• InChIKey: MCIUUIBAALPEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)oxolane-3-carbonitrile
• IUPAC传统名: 3-(3-fluorophenyl)oxolane-3-carbonitrile
• 别名: 3-(3-fluorophenyl)tetrahydro-3-furancarbonitrile

登记号

• CAS号: 1060817-43-7
• MDL号: MFCD11053961

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7994679
• LogD (pH = 7.4): 1.7994679
• Log P: 1.7994679
• 摩尔折射率: 50.4311 cm^3
• 极化性: 19.01797 Å^3
• 极化表面积: 33.02 Å^2