5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 233760
• 分子式: C12H9Cl3N2O2
• 平均质量: 319.57106
• 单一同位素质量: 317.97296058
• SMILES: n1(c(c(c(n1)C)C(=O)O)Cl)Cc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1Cn1nc(c(c1Cl)C(=O)O)C)Cl
• InChI: InChI=1S/C12H9Cl3N2O2/c1-6-10(12(18)19)11(15)17(16-6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,18,19)
• InChIKey: WAXFXNZSSJFCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
• 别名: 5-chloro-1-(2,6-dichlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD05263149
• PubChem SID: 164289670
• PubChem CID: 2113290

理论计算性质

• Acid pKa: 3.1455872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.061589
• LogD (pH = 7.4): -0.021202091
• Log P: 3.2686296
• 摩尔折射率: 85.8372 cm^3
• 极化性: 28.445066 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 187 - 189°C
• 疏水性(logP): 3.706

产品相关信息

• 纯度: 95%