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

• ChemBase ID: 269974
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(nc2c(n1C)cccc2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C14H12N2O/c1-16-13-8-3-2-7-12(13)15-14(16)10-5-4-6-11(17)9-10/h2-9,17H,1H3
• InChIKey: ZOCKAMAEAGBODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11181244
• PubChem SID: 164325884
• PubChem CID: 20284656

CALCULATED PROPERTIES

• Acid pKa: 9.52244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.09559
• LogD (pH = 7.4): 3.1995642
• Log P: 3.204385
• Molar Refractivity: 76.9477 cm^3
• Polarizability: 27.354956 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%