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

• ChemBase ID: 285457
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: n1(cnc2c1cccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C13H10N2O/c16-11-7-5-10(6-8-11)15-9-14-12-3-1-2-4-13(12)15/h1-9,16H
• InChIKey: YPKCOJPZSAGCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)phenol
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)phenol
• Synonyms: 4-(1H-1,3-benzodiazol-1-yl)phenol

Database IDs

• MDL Number: MFCD20326191
• PubChem SID: 180670988
• PubChem CID: 5328449

CALCULATED PROPERTIES

• Acid pKa: 10.907741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2837439
• LogD (pH = 7.4): 2.4670255
• Log P: 2.4702
• Molar Refractivity: 71.943 cm^3
• Polarizability: 25.597801 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%