1-[2-(chloromethyl)phenyl]-1H-pyrazole hydrochloride

• ChemBase编号: 144078
• 分子式: C10H10Cl2N2
• 平均质量: 229.1058
• 单一同位素质量: 228.02210369
• SMILES: c1ccc(c(c1)CCl)n1cccn1.Cl
• Canonical SMILES: ClCc1ccccc1n1cccn1.Cl
• InChI: InChI=1S/C10H9ClN2.ClH/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13;/h1-7H,8H2;1H
• InChIKey: VVDQMJDDKAKJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(chloromethyl)phenyl]-1H-pyrazole hydrochloride
• IUPAC传统名: 1-[2-(chloromethyl)phenyl]pyrazole hydrochloride
• 别名: 1-[2-(Chloromethyl)phenyl]-1H-pyrazole hydrochloride

登记号

• MDL号: MFCD13186203
• PubChem SID: 162238295
• PubChem CID: 53398874

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6462495
• LogD (pH = 7.4): 2.6463058
• Log P: 2.6463065
• 摩尔折射率: 54.2866 cm^3
• 极化性: 21.05829 Å^3
• 极化表面积: 17.82 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): C10H10Cl2N2

详细说明

Sigma Aldrich - CBR00839

Other Notes
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