2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase编号: 43526
• 分子式: C12H10Cl2N2OS
• 平均质量: 301.1916
• 单一同位素质量: 299.98908931
• SMILES: c1(n(c(cn1)C=O)C)SCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=Cc1cnc(n1C)SCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2OS/c1-16-9(6-17)5-15-12(16)18-7-8-2-3-10(13)11(14)4-8/h2-6H,7H2,1H3
• InChIKey: DTKSBSWBBDYBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC传统名: 2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-3-methylimidazole-4-carbaldehyde
• 别名: 2-[(3,4-Dichlorobenzyl)sulfanyl]-1-methyl-1H-imidazole-5-carbaldehyde; 2-[(3,4-Dichlorobenzyl)thio]-1-methyl-1H-imidazole-5-carboxaldehyde

登记号

• MDL号: MFCD08689685
• PubChem SID: 162048289
• PubChem CID: 18526124

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.846509
• LogD (pH = 7.4): 3.8521347
• Log P: 3.852207
• 摩尔折射率: 76.8746 cm^3
• 极化性: 29.11975 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

分子性质

理化性质

• 熔点: 95 - 97 °C; 95-97°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%