5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbonyl chloride

• ChemBase编号: 83159
• 分子式: C12H11ClN2O
• 平均质量: 234.68154
• 单一同位素质量: 234.05599066
• SMILES: n1(c2ccccc2C)c(c(C(=O)Cl)cn1)C
• Canonical SMILES: Cc1ccccc1n1ncc(c1C)C(=O)Cl
• InChI: InChI=1S/C12H11ClN2O/c1-8-5-3-4-6-11(8)15-9(2)10(7-14-15)12(13)16/h3-7H,1-2H3
• InChIKey: MHSWLGGUNFSGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC传统名: 5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl chloride
• 别名: 5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbonyl chloride

登记号

• CAS号: 423768-42-7
• MDL号: MFCD03407351
• PubChem SID: 162070278
• PubChem CID: 2779737

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9629421
• LogD (pH = 7.4): 2.9629593
• Log P: 2.9629595
• 摩尔折射率: 65.7253 cm^3
• 极化性: 24.682175 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true