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

• ChemBase ID: 261541
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(nc2c([nH]1)cccc2)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)c1nc2c([nH]1)cccc2)O
• InChI: InChI=1S/C14H12N2O/c1-9-6-7-13(17)10(8-9)14-15-11-4-2-3-5-12(11)16-14/h2-8,17H,1H3,(H,15,16)
• InChIKey: DHGDWTMPWISXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4-methylphenol
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4-methylphenol
• Synonyms: 2-(1H-1,3-benzodiazol-2-yl)-4-methylphenol

Database IDs

• MDL Number: MFCD11180238
• PubChem SID: 164317451
• PubChem CID: 21815290

CALCULATED PROPERTIES

• Acid pKa: 9.478245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4067435
• LogD (pH = 7.4): 3.4892676
• Log P: 3.4941304
• Molar Refractivity: 77.0922 cm^3
• Polarizability: 27.361782 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 3.386

Product Information

• Purity: 95%