5-methyl-2,3-dihydro-1,2-benzoxazol-3-one

• ChemBase ID: 288528
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: O=c1[nH]oc2c1cc(C)cc2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)[nH]o2
• InChI: InChI=1S/C8H7NO2/c1-5-2-3-7-6(4-5)8(10)9-11-7/h2-4H,1H3,(H,9,10)
• InChIKey: OBDYDBSQRSCQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1,2-benzoxazol-3-one
• IUPAC Traditional name: 5-methyl-2H-1,2-benzoxazol-3-one
• Synonyms: 5-Methylbenzo[d]isoxazol-3(2H)-one

Database IDs

• CAS Number: 65685-49-6
• PubChem SID: 180674059
• PubChem CID: 11228880

CALCULATED PROPERTIES

• Acid pKa: 9.229566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3967274
• LogD (pH = 7.4): 1.3911488
• Log P: 1.3967991
• Molar Refractivity: 40.1441 cm^3
• Polarizability: 14.886248 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%