4-methyl-1H-imidazole-5-carbaldehyde

• ChemBase编号: 71625
• 分子式: C5H6N2O
• 平均质量: 110.11394
• 单一同位素质量: 110.04801282
• SMILES: c1(c(nc[nH]1)C)C=O
• Canonical SMILES: Cc1nc[nH]c1C=O
• InChI: InChI=1S/C5H6N2O/c1-4-5(2-8)7-3-6-4/h2-3H,1H3,(H,6,7)
• InChIKey: KMWCSNCNHSEXIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 68282-53-1
• MDL号: MFCD00173728
• PubChem SID: 24864428; 162037101
• PubChem CID: 2795887

理论计算性质

• Acid pKa: 11.452629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11566168
• LogD (pH = 7.4): 0.43456796
• Log P: 0.44138256
• 摩尔折射率: 30.3613 cm^3
• 极化性: 10.835986 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: 168-170 °C(lit.); 168-170°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 96%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H6N2O

详细说明

Sigma Aldrich - 392154

包装
5 g in glass bottle