2-methyl-1H-imidazole-4-carbaldehyde

• ChemBase编号: 85744
• 分子式: C5H6N2O
• 平均质量: 110.11394
• 单一同位素质量: 110.04801282
• SMILES: n1c([nH]cc1C=O)C
• Canonical SMILES: Cc1nc(c[nH]1)C=O
• InChI: InChI=1S/C5H6N2O/c1-4-6-2-5(3-8)7-4/h2-3H,1H3,(H,6,7)
• InChIKey: ZWULFIBGPXWGFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1H-imidazole-4-carbaldehyde; 2-methyl-1H-imidazole-5-carbaldehyde
• IUPAC传统名: 2-methyl-1H-imidazole-4-carbaldehyde; 2-methyl-3H-imidazole-4-carbaldehyde
• 别名: 5-甲基咪唑-4-甲醛; 4-Formyl-2-methyl-1H-imidazole; 2-Methyl-1H-imidazole-4-carboxaldehyde; 2-methyl-1H-imidazole-4-carbaldehyde; 4-Formyl-5-methylimidazole; 5-Methylimidazole-4-carboxaldehyde; 2-Methyl-1H-imidazole-5-carbaldehyde; 2-METHYLIMIDAZOLE-5-CARBOXALDEHYDE

登记号

• CAS号: 35034-22-1; 68282-53-1
• MDL号: MFCD00173728; MFCD00173725
• PubChem SID: 162072860
• PubChem CID: 2795878

理论计算性质

• Acid pKa: 10.389087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.86780196
• LogD (pH = 7.4): -0.40326563
• Log P: -0.389656
• 摩尔折射率: 29.915 cm^3
• 极化性: 10.833328 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 161-164°C°C; 166-170°C

安全信息

• 保存注意事项: Air Sensitive; Corrosive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95+%; 97%; 98%; 99%