(2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 41325
• Molecular Formular: C12H12Cl2N2OS
• Molecular Mass: 303.20748
• Monoisotopic Mass: 302.00473937
• SMILES: c1(n(c(cn1)CO)C)SCc1c(Cl)cccc1Cl
• Canonical SMILES: OCc1cnc(n1C)SCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H12Cl2N2OS/c1-16-8(6-17)5-15-12(16)18-7-9-10(13)3-2-4-11(9)14/h2-5,17H,6-7H2,1H3
• InChIKey: LRSRCFMICRUHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-{[(2,6-dichlorophenyl)methyl]sulfanyl}-3-methylimidazol-4-yl)methanol
• Synonyms: {2-[(2,6-Dichlorobenzyl)sulfanyl]-1-methyl-1H-imidazol-5-yl}methanol

Database IDs

• MDL Number: MFCD00215150
• PubChem SID: 162046088
• PubChem CID: 2763897

CALCULATED PROPERTIES

• Acid pKa: 14.424263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3080058
• LogD (pH = 7.4): 3.3714697
• Log P: 3.3723547
• Molar Refractivity: 77.1065 cm^3
• Polarizability: 29.647558 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%