4-(chloromethyl)-1H-imidazole hydrochloride

• ChemBase编号: 64101
• 分子式: C4H6Cl2N2
• 平均质量: 153.00984
• 单一同位素质量: 151.99080356
• SMILES: n1c(c[nH]c1)CCl.Cl
• Canonical SMILES: ClCc1c[nH]cn1.Cl
• InChI: InChI=1S/C4H5ClN2.ClH/c5-1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7);1H
• InChIKey: FASMXPUFMXBVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-1H-imidazole hydrochloride
• IUPAC传统名: 4-(chloromethyl)-1H-imidazole hydrochloride
• 别名: 4-Chloromethyl-1(3)H-imidazole Hydrochloride; 4-Chloromethyl-1H-imidazole Hydrochloride; 4-(Chloromethyl)-1H-imidazole hydrochloride; 4-(Chloromethyl)-1H-imidazole hydrochloride

登记号

• CAS号: 38585-61-4; 23785-22-0
• MDL号: MFCD01721661
• PubChem SID: 162029840
• PubChem CID: 217324

理论计算性质

• Acid pKa: 12.903617
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.122655265
• LogD (pH = 7.4): 0.49653745
• Log P: 0.5234898
• 摩尔折射率: 28.3575 cm^3
• 极化性: 10.846433 Å^3
• 极化表面积: 28.68 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

• 溶解度: Ethanol; Methanol; Tetrahydrofuran; Toluene
• 外观: Beige Solid
• 熔点: 139-145°C; 140°C

安全信息

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

产品相关信息

• 纯度: 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C4H6Cl2N2

详细说明

Sigma Aldrich - CBR00821

Other Notes
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Legal Information
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