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

• ChemBase ID: 287018
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: Cc1c2o[nH]c(=O)c2ccc1
• Canonical SMILES: Cc1cccc2c1o[nH]c2=O
• 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-2,3-dihydro-1,2-benzoxazol-3-one
• IUPAC Traditional name: 7-methyl-2H-1,2-benzoxazol-3-one
• Synonyms: 7-Methylbenzo[d]isoxazol-3(2H)-one

Database IDs

• CAS Number: 36238-83-2
• PubChem SID: 180672549
• PubChem CID: 2782122

CALCULATED PROPERTIES

• Acid pKa: 8.690883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3965513
• LogD (pH = 7.4): 1.3776487
• Log P: 1.3967991
• Molar Refractivity: 40.1441 cm^3
• Polarizability: 14.887866 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%