(2-methyl-1H-imidazol-4-yl)methanol

• ChemBase编号: 43221
• 分子式: C5H8N2O
• 平均质量: 112.12982
• 单一同位素质量: 112.06366289
• SMILES: n1c(c[nH]c1C)CO
• Canonical SMILES: Cc1nc(c[nH]1)CO
• InChI: InChI=1S/C5H8N2O/c1-4-6-2-5(3-8)7-4/h2,8H,3H2,1H3,(H,6,7)
• InChIKey: MQRMTENGXFRETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methyl-1H-imidazol-4-yl)methanol; (2-methyl-1H-imidazol-5-yl)methanol
• IUPAC传统名: (2-methyl-1H-imidazol-4-yl)methanol; (2-methyl-3H-imidazol-4-yl)methanol
• 别名: (2-Methyl-1H-imidazol-4-yl)methanol; 4-(Hydroxymethyl)-2-methyl-1H-imidazole; (2-Methyl-1H-imidazol-4-yl)methanol; (2-METHYL-1H-IMIDAZOL-5-YL)METHANOL

登记号

• CAS号: 45533-87-7
• MDL号: MFCD06202901
• PubChem SID: 162047984
• PubChem CID: 11480420

理论计算性质

• Acid pKa: 12.861689
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.8274153
• LogD (pH = 7.4): -1.010161
• Log P: -0.86950815
• 摩尔折射率: 30.1469 cm^3
• 极化性: 11.381704 Å^3
• 极化表面积: 48.91 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: 120 - 122 °C; 120-122°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 98%