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

• ChemBase ID: 275348
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1(c2c(O)cccc2)cncc1
• Canonical SMILES: Oc1ccccc1n1cncc1
• InChI: InChI=1S/C9H8N2O/c12-9-4-2-1-3-8(9)11-6-5-10-7-11/h1-7,12H
• InChIKey: POIGXVYPRGOWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381871
• PubChem SID: 164331258
• PubChem CID: 12913249

CALCULATED PROPERTIES

• Acid pKa: 10.18734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34264025
• LogD (pH = 7.4): 0.93940413
• Log P: 0.9765
• Molar Refractivity: 55.9873 cm^3
• Polarizability: 18.024942 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%