1-(2-chloroethyl)-5-methyl-1H-pyrazole

• ChemBase编号: 122703
• 分子式: C6H9ClN2
• 平均质量: 144.60206
• 单一同位素质量: 144.04542598
• SMILES: n1(nccc1C)CCCl
• Canonical SMILES: ClCCn1nccc1C
• InChI: InChI=1S/C6H9ClN2/c1-6-2-4-8-9(6)5-3-7/h2,4H,3,5H2,1H3
• InChIKey: WDWVCTCNJGSFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroethyl)-5-methyl-1H-pyrazole
• IUPAC传统名: 1-(2-chloroethyl)-5-methylpyrazole
• 别名: 1-(2-Chloroethyl)-5-methyl-1H-pyrazole; 1-(2-chloroethyl)-5-methyl-1H-pyrazole

登记号

• CAS号: 96450-54-3
• MDL号: MFCD02855989
• PubChem SID: 162217056
• PubChem CID: 13764854

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.264778
• LogD (pH = 7.4): 1.2651522
• Log P: 1.265157
• 摩尔折射率: 49.4544 cm^3
• 极化性: 14.344317 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): C6H9ClN2

详细说明

Sigma Aldrich - CBR00210

Other Notes
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