4-(2-chloroethyl)-1H-pyrazole hydrochloride

• ChemBase编号: 143932
• 分子式: C5H8Cl2N2
• 平均质量: 167.03642
• 单一同位素质量: 166.00645363
• SMILES: c1c(cn[nH]1)CCCl.Cl
• Canonical SMILES: ClCCc1c[nH]nc1.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c6-2-1-5-3-7-8-4-5;/h3-4H,1-2H2,(H,7,8);1H
• InChIKey: PDBAJMNLLXCMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloroethyl)-1H-pyrazole hydrochloride
• IUPAC传统名: 4-(2-chloroethyl)-1H-pyrazole hydrochloride
• 别名: 4-(2-Chloroethyl)-1H-pyrazole hydrochloride

登记号

• MDL号: MFCD07778415
• PubChem SID: 162238149
• PubChem CID: 19068893

理论计算性质

• Acid pKa: 15.509126
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.1531686
• LogD (pH = 7.4): 1.153331
• Log P: 1.1533331
• 摩尔折射率: 34.3673 cm^3
• 极化性: 12.592501 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H8Cl2N2

详细说明

Sigma Aldrich - CBR00809

Other Notes
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