{1-[(4-chlorophenyl)methyl]-1H-imidazol-2-yl}methanol

• ChemBase ID: 33257
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1(c(ncc1)CO)Cc1ccc(Cl)cc1
• Canonical SMILES: OCc1nccn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClN2O/c12-10-3-1-9(2-4-10)7-14-6-5-13-11(14)8-15/h1-6,15H,7-8H2
• InChIKey: WBQUIVPYPWINGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-chlorophenyl)methyl]-1H-imidazol-2-yl}methanol
• IUPAC Traditional name: {1-[(4-chlorophenyl)methyl]imidazol-2-yl}methanol
• Synonyms: (1-(4-chlorobenzyl)-1h-imidazol-2-yl)methanol; [1-(4-Chlorobenzyl)-1H-imidazol-2-yl]methanol

Database IDs

• CAS Number: 175203-53-9
• MDL Number: MFCD00102570
• PubChem SID: 160996564
• PubChem CID: 2779193

CALCULATED PROPERTIES

• Acid pKa: 13.999502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3424399
• LogD (pH = 7.4): 1.7044803
• Log P: 1.7127863
• Molar Refractivity: 59.4698 cm^3
• Polarizability: 22.825365 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%