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

• ChemBase ID: 84479
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: n1c(c2cccc(c2o1)C)O
• Canonical SMILES: Cc1cccc2c1onc2O
• InChI: InChI=1S/C8H7NO2/c1-5-3-2-4-6-7(5)11-9-8(6)10/h2-4H,1H3,(H,9,10)
• InChIKey: JUNCQBPTXAQOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,2-benzoxazol-3-ol
• IUPAC Traditional name: 7-methyl-1,2-benzoxazol-3-ol
• Synonyms: 7-Methylbenzo[d]isoxazol-3-ol 97%; 7-methylbenzo[d]isoxazol-3-ol

Database IDs

• CAS Number: 36238-83-2
• MDL Number: MFCD00104669
• PubChem SID: 162071595
• PubChem CID: 2782122

CALCULATED PROPERTIES

• Acid pKa: 6.2716866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0954998
• LogD (pH = 7.4): 1.1595428
• Log P: 2.1609826
• Molar Refractivity: 41.1633 cm^3
• Polarizability: 16.201473 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%