1-[2-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride

• ChemBase编号: 144079
• 分子式: C12H14Cl2N2
• 平均质量: 257.15896
• 单一同位素质量: 256.05340382
• SMILES: Cc1cc(n(n1)c1ccccc1CCl)C.Cl
• Canonical SMILES: ClCc1ccccc1n1nc(cc1C)C.Cl
• InChI: InChI=1S/C12H13ClN2.ClH/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13;/h3-7H,8H2,1-2H3;1H
• InChIKey: FXWBTRWCCAKNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride
• IUPAC传统名: 1-[2-(chloromethyl)phenyl]-3,5-dimethylpyrazole hydrochloride
• 别名: 1-[2-(Chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride

登记号

• MDL号: MFCD13186204
• PubChem SID: 162238296
• PubChem CID: 53398875

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9759326
• LogD (pH = 7.4): 2.9772215
• Log P: 2.977238
• 摩尔折射率: 64.0278 cm^3
• 极化性: 24.584784 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): C12H14Cl2N2

详细说明

Sigma Aldrich - CBR00840

Other Notes
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