5-chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde

• ChemBase编号: 40469
• 分子式: C13H13ClN2OS
• 平均质量: 280.77312
• 单一同位素质量: 280.04371173
• SMILES: c1(c(n(nc1CSc1ccc(cc1)C)C)Cl)C=O
• Canonical SMILES: O=Cc1c(CSc2ccc(cc2)C)nn(c1Cl)C
• InChI: InChI=1S/C13H13ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-7H,8H2,1-2H3
• InChIKey: YIVAUKVUAKSWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde
• IUPAC传统名: 5-chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}pyrazole-4-carbaldehyde
• 别名: 5-chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde; 5-Chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]-methyl}-1H-pyrazole-4-carbaldehyde

登记号

• CAS号: 321526-27-6
• MDL号: MFCD00794830
• PubChem SID: 162045232
• PubChem CID: 2763511

理论计算性质

• 摩尔折射率: 88.3894 cm^3
• 极化性: 28.96449 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.06891
• LogD (pH = 7.4): 3.0689132
• Log P: 3.0689132

分子性质

理化性质

• 熔点: 93 - 95 °C; 93-95.5°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%