1H-imidazole-1-carbonitrile

• ChemBase编号: 91985
• 分子式: C4H3N3
• 平均质量: 93.08672
• 单一同位素质量: 93.03269711
• SMILES: n1cn(cc1)C#N
• Canonical SMILES: N#Cn1cncc1
• InChI: InChI=1S/C4H3N3/c5-3-7-2-1-6-4-7/h1-2,4H
• InChIKey: SLPWXZZHNSOZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-imidazole-1-carbonitrile
• IUPAC传统名: imidazole-1-carbonitrile
• 别名: 1-Cyano-1H-imidazole; 1H-Imidazole-1-carbonitrile; 1H-Imidazole-1-carbonitrile; N-Cyanoimidazole; 1-Cyanoimidazole

登记号

• CAS号: 36289-36-8
• MDL号: MFCD00269955
• PubChem SID: 162078683
• PubChem CID: 2735857

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.024018688
• LogD (pH = 7.4): 0.05772974
• Log P: 0.058968354
• 摩尔折射率: 24.8684 cm^3
• 极化性: 9.00448 Å^3
• 极化表面积: 41.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Benzene; Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 59.5-60.5°C; 62-64°C
• 沸点: 185-189°C; 185-189°C

安全信息

• 保存条件: Amber Vial, -86°C Freezer, Under Inert Atmosphere
• 保存注意事项: Harmful/Irritant/Corrosive/Light Sensitive/Air Sensitive/Moisture Sensitive/Store under Argon/Store at -20oC

详细说明

Toronto Research Chemicals - C981750

It has been examined as a ligand and as a pseudo-cyanide.