4-(1H-imidazol-2-yl)phenol

• ChemBase ID: 266911
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(ncc[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C9H8N2O/c12-8-3-1-7(2-4-8)9-10-5-6-11-9/h1-6,12H,(H,10,11)
• InChIKey: DIBXSCRTXGVRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)phenol
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)phenol
• Synonyms: 4-(1H-imidazol-2-yl)phenol

Database IDs

• MDL Number: MFCD08668843
• PubChem SID: 164322821
• PubChem CID: 12463136

CALCULATED PROPERTIES

• Acid pKa: 9.649923
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.86404055
• LogD (pH = 7.4): 1.5380937
• Log P: 1.5759807
• Molar Refractivity: 56.0953 cm^3
• Polarizability: 18.010817 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%