[4-(2-methyl-1H-imidazol-1-yl)phenyl]methanol

• ChemBase ID: 66429
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(O)c1ccc(cc1)n1c(ncc1)C
• Canonical SMILES: OCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C11H12N2O/c1-9-12-6-7-13(9)11-4-2-10(8-14)3-5-11/h2-7,14H,8H2,1H3
• InChIKey: XOEGKOWEHCVONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methyl-1H-imidazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(2-methylimidazol-1-yl)phenyl]methanol
• Synonyms: [4-(2-Methylimidazol-1-yl)phenyl]methanol

Database IDs

• CAS Number: 167758-58-9
• MDL Number: MFCD05864819
• PubChem SID: 162032167
• PubChem CID: 11735617

CALCULATED PROPERTIES

• Acid pKa: 15.1111965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38955796
• LogD (pH = 7.4): 0.56851023
• Log P: 0.7084
• Molar Refractivity: 65.263 cm^3
• Polarizability: 21.640732 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%