(2-phenyl-1H-imidazol-5-yl)methanol

• ChemBase ID: 43227
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c([nH]cc1CO)c1ccccc1
• Canonical SMILES: OCc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c13-7-9-6-11-10(12-9)8-4-2-1-3-5-8/h1-6,13H,7H2,(H,11,12)
• InChIKey: GGRBEFVMJHQWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1H-imidazol-5-yl)methanol; (2-phenyl-1H-imidazol-4-yl)methanol
• IUPAC Traditional name: (2-phenyl-3H-imidazol-4-yl)methanol; (2-phenyl-1H-imidazol-4-yl)methanol
• Synonyms: (2-phenyl-1H-imidazol-5-yl)methanol; (2-Phenyl-1H-imidazol-4-yl)methanol; (2-Phenyl-1H-imidazol-4-yl)methanol; 4-(Hydroxymethyl)-2-phenyl-1H-imidazole

Database IDs

• CAS Number: 43002-54-6
• MDL Number: MFCD06202903
• PubChem SID: 162047990
• PubChem CID: 10080865

CALCULATED PROPERTIES

• Acid pKa: 11.6196165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6098247
• LogD (pH = 7.4): 1.0217282
• Log P: 1.0321974
• Molar Refractivity: 60.8078 cm^3
• Polarizability: 19.869543 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C; 154 - 156°C
• Hydrophobicity(logP): 1.031

Safety Information

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

Product Information

• Purity: >95%; 95%; 98%