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

• ChemBase编号: 52852
• 分子式: C5H6N2O
• 平均质量: 110.11394
• 单一同位素质量: 110.04801282
• SMILES: n1cn(c(c1)C=O)C
• Canonical SMILES: Cn1cncc1C=O
• InChI: InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3
• InChIKey: BNYKZFOZWZMEJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 39021-62-0
• MDL号: MFCD00030439
• PubChem SID: 162057615; 24882563
• PubChem CID: 573592

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.42938066
• LogD (pH = 7.4): -0.29143584
• Log P: -0.28904468
• 摩尔折射率: 30.371 cm^3
• 极化性: 10.830178 Å^3
• 极化表面积: 34.89 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: 48-50°C; 52-57 °C; 52-57°C; 53 - 55°C
• 闪点: >110 °C; >110°C; >110°C(230°F); >230 °F
• 疏水性(logP): -0.167

安全信息

• 保存注意事项: Air Sensitive; Harmful/Store under inert gas; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-43; 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H317-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

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

详细说明

Sigma Aldrich - 633569

包装
1 g in glass bottle