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

• ChemBase ID: 292388
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: Cc1cccc2c1c(O)no2
• Canonical SMILES: Cc1cccc2c1c(O)no2
• InChI: InChI=1S/C8H7NO2/c1-5-3-2-4-6-7(5)8(10)9-11-6/h2-4H,1H3,(H,9,10)
• InChIKey: UGACBUZJRUUUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-benzoxazol-3-ol
• IUPAC Traditional name: 4-methyl-1,2-benzoxazol-3-ol
• Synonyms: 4-Methylbenzo[d]isoxazol-3-ol

Database IDs

• CAS Number: 1195552-73-8
• PubChem SID: 180677919
• PubChem CID: 23063978

CALCULATED PROPERTIES

• Acid pKa: 5.9303102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0256014
• LogD (pH = 7.4): 0.7971166
• Log P: 2.1609826
• Molar Refractivity: 41.1633 cm^3
• Polarizability: 16.200087 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%