4-(1H-1,3-benzodiazol-2-yl)phenol

• ChemBase ID: 113289
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H10N2O/c16-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15-13/h1-8,16H,(H,14,15)
• InChIKey: REOGMBVECOGANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)phenol
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)phenol
• Synonyms: 4-(1H-benzo[d]imidazol-2-yl)phenol; 4-(1H-Benzimidazol-2-yl)phenol

Database IDs

• CAS Number: 6504-13-8
• MDL Number: MFCD16556213; MFCD00230532
• PubChem SID: 162098346
• PubChem CID: 5391130

CALCULATED PROPERTIES

• Acid pKa: 9.624845
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8084762
• LogD (pH = 7.4): 2.975408
• Log P: 2.9807088
• Molar Refractivity: 72.051 cm^3
• Polarizability: 25.589384 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.974

Product Information

• Purity: 95+%
• Salt Data: HCl