3-methyl-1,2-benzoxazol-6-ol

• ChemBase ID: 60107
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c1c(cc2onc(c2c1)C)O
• Canonical SMILES: Oc1ccc2c(c1)onc2C
• InChI: InChI=1S/C8H7NO2/c1-5-7-3-2-6(10)4-8(7)11-9-5/h2-4,10H,1H3
• InChIKey: IZKYNZFXZSIBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-benzoxazol-6-ol
• IUPAC Traditional name: 3-methyl-1,2-benzoxazol-6-ol
• Synonyms: 3-Methyl-1,2-benzisoxazol-6-ol

Database IDs

• CAS Number: 66033-92-9
• MDL Number: MFCD00460585
• PubChem SID: 162025848
• PubChem CID: 12003030

CALCULATED PROPERTIES

• Acid pKa: 8.967168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1843238
• LogD (pH = 7.4): 1.1729451
• Log P: 1.184474
• Molar Refractivity: 40.4001 cm^3
• Polarizability: 16.191206 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%