(5-methyl-1H-imidazol-4-yl)methanol hydrochloride

• ChemBase编号: 64309
• 分子式: C5H9ClN2O
• 平均质量: 148.59076
• 单一同位素质量: 148.0403406
• SMILES: c1(c(nc[nH]1)C)CO.Cl
• Canonical SMILES: Cc1nc[nH]c1CO.Cl
• InChI: InChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H
• InChIKey: UBHDUFNPQJWPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-1H-imidazol-4-yl)methanol hydrochloride; (4-methyl-1H-imidazol-5-yl)methanol hydrochloride
• IUPAC传统名: (5-methyl-1H-imidazol-4-yl)methanol hydrochloride; (5-methyl-3H-imidazol-4-yl)methanol hydrochloride
• 别名: 4-甲基-5-羟甲基咪唑 盐酸盐; (4-Methyl-1H-imidazol-5-yl)methanol hydrochloride; 5-(Hydroxymethyl)-4-methyl-1H-imidazole hydrochloride; 4-Methyl-5-imidazolemethanol hydrochloride; 5-Hydroxymethyl-4-methylimidazole hydrochloride; (4-methyl-1H-imidazol-5-yl)methanol hydrochloride; 4-methyl-5-imidazolemethanol hydrochloride; (5-methyl-1H-imidazol-4-yl)methanol hydrochloride

登记号

• CAS号: 38585-62-5
• EC号: 254-021-7
• MDL号: MFCD00012696; MFCD00040986
• PubChem SID: 162030048; 24853630
• PubChem CID: 3084707

理论计算性质

• Acid pKa: 13.722291
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.565053
• LogD (pH = 7.4): -0.8958958
• Log P: -0.86120266
• 摩尔折射率: 30.2977 cm^3
• 极化性: 11.383269 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: 233 - 235°C; 233 °C (dec.)(lit.)
• 疏水性(logP): -0.848

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: 26-37/39
• TSCA收录: false
• 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%; 97%; 98%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C5H8N2O · HCl

详细说明

Sigma Aldrich - 227420

包装
25 g in glass bottle