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

• ChemBase ID: 43526
• Molecular Formular: C12H10Cl2N2OS
• Molecular Mass: 301.1916
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-3-methylimidazole-4-carbaldehyde
• Synonyms: 2-[(3,4-Dichlorobenzyl)sulfanyl]-1-methyl-1H-imidazole-5-carbaldehyde; 2-[(3,4-Dichlorobenzyl)thio]-1-methyl-1H-imidazole-5-carboxaldehyde

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.846509
• LogD (pH = 7.4): 3.8521347
• Log P: 3.852207
• Molar Refractivity: 76.8746 cm^3
• Polarizability: 29.11975 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%