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

• ChemBase ID: 41157
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1(cncc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C10H10N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-6,8,13H,7H2
• InChIKey: SRQXVPAXMMIUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-imidazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(imidazol-1-yl)phenyl]methanol
• Synonyms: [4-(1H-Imidazol-1-yl)phenyl]methanol; 4-(1H-Imidazol-1-yl)benzyl alcohol; (4-Imidazol-1-yl-phenyl)methanol; [4-(1H-Imidazol-1-yl)phenyl]methanol; (4-(1h-imidazol-1-yl)phenyl)methanol

Database IDs

• CAS Number: 86718-08-3
• MDL Number: MFCD02682059
• PubChem SID: 162045920
• PubChem CID: 2776486

CALCULATED PROPERTIES

• Acid pKa: 15.110687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49372205
• LogD (pH = 7.4): 0.9365115
• Log P: 0.96906054
• Molar Refractivity: 60.8223 cm^3
• Polarizability: 19.874823 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 124 - 126 °C; 124-126°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%