1-[4-(chloromethyl)phenyl]-1H-pyrazole

• ChemBase编号: 90190
• 分子式: C10H9ClN2
• 平均质量: 192.64486
• 单一同位素质量: 192.04542598
• SMILES: n1(c2ccc(cc2)CCl)nccc1
• Canonical SMILES: ClCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H9ClN2/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H,8H2
• InChIKey: PAINSRDHMRYAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(chloromethyl)phenyl]-1H-pyrazole
• IUPAC传统名: 1-[4-(chloromethyl)phenyl]pyrazole
• 别名: 1-[4-(Chloromethyl)phenyl]-1H-pyrazole; 1-[4-(chloromethyl)phenyl]-1H-pyrazole; 1-[4-(Chloromethyl)phenyl]-1H-pyrazole; 4-(1H-Pyrazol-1-yl)benzyl chloride

登记号

• CAS号: 143426-52-2
• MDL号: MFCD07366379
• PubChem SID: 162104731
• PubChem CID: 7130887

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6462493
• LogD (pH = 7.4): 2.6463058
• Log P: 2.6463065
• 摩尔折射率: 54.2866 cm^3
• 极化性: 21.056942 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

理化性质

• 熔点: 57 - 59°C
• 疏水性(logP): 2.758

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C10H9ClN2

详细说明

Sigma Aldrich - CBR00371

Other Notes
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