oxirane-2-carbonitrile

• ChemBase编号: 165090
• 分子式: C3H3NO
• 平均质量: 69.06202
• 单一同位素质量: 69.02146372
• SMILES: C1C(O1)C#N
• Canonical SMILES: C1OC1C#N
• InChI: InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2
• InChIKey: RSHIVZARDAPEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxirane-2-carbonitrile
• IUPAC传统名: oxirane-2-carbonitrile
• 别名: 2-Oxiranecarbonitrile; Glycidonitrile; Oxiranecarbonitrile; Cyanoethylene Oxide; Cyanooxirane; Glycidic Acid Nitrile; 2,3-Epoxypropionitrile; 2-Cyanoethylene Oxide

登记号

• CAS号: 4538-51-6
• PubChem SID: 162259223
• PubChem CID: 20662

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.29908705
• LogD (pH = 7.4): -0.29908705
• Log P: -0.29908705
• 摩尔折射率: 15.8527 cm^3
• 极化性: 6.1239753 Å^3
• 极化表面积: 33.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C980100

A putative toxic and carcinogenic metabolite of Acrylonitrile (A191370) that forms phosphodiester adducts by reacting with nucelotides.

参考文献

• Yates, J.M. et al.: Carcinogen., 15, 277 (1994)
• Butterworth, B.E. et al.: Enc. Mol. Mutagen., 20, 148 (1994)
• Robert, A.E. et al.: Drug Metab. Disp., 17, 481 (1994)