3-(1H-imidazol-1-yl)phenol

• ChemBase ID: 273889
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1(c2cc(O)ccc2)cncc1
• Canonical SMILES: Oc1cccc(c1)n1cncc1
• InChI: InChI=1S/C9H8N2O/c12-9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7,12H
• InChIKey: BECRMARRTSMUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)phenol
• IUPAC Traditional name: 3-(imidazol-1-yl)phenol
• Synonyms: 3-(1H-imidazol-1-yl)phenol

Database IDs

• MDL Number: MFCD19686220
• PubChem SID: 164329799
• PubChem CID: 10464591

CALCULATED PROPERTIES

• Acid pKa: 10.121093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33569252
• LogD (pH = 7.4): 0.9377457
• Log P: 0.9765
• Molar Refractivity: 55.9873 cm^3
• Polarizability: 18.021633 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%