3-acetyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 798432
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(=O)oc2ccccc2n1C(=O)C
• Canonical SMILES: CC(=O)n1c(=O)oc2c1cccc2
• InChI: InChI=1S/C9H7NO3/c1-6(11)10-7-4-2-3-5-8(7)13-9(10)12/h2-5H,1H3
• InChIKey: KIIQPJPWSJBTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-acetyl-1,3-benzoxazol-2-one
• Synonyms: 3-acetyl-2-benzoxazolinone

Database IDs

• CAS Number: 24963-28-8

CALCULATED PROPERTIES

• Acid pKa: 18.852644
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96062493
• LogD (pH = 7.4): 0.96062493
• Log P: 0.96062493
• Molar Refractivity: 44.0493 cm^3
• Polarizability: 17.10349 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%