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

• ChemBase ID: 798460
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(=O)oc2cccc(c2[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc2c1[nH]c(=O)o2
• InChI: InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12)
• InChIKey: FZAQRVWPQCXSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 4-acetyl-3H-1,3-benzoxazol-2-one
• Synonyms: 4-acetyl-2-benzoxazolinone

Database IDs

• CAS Number: 70735-79-4

CALCULATED PROPERTIES

• Acid pKa: 9.085136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8891669
• LogD (pH = 7.4): 0.880845
• Log P: 0.8892741
• Molar Refractivity: 46.667 cm^3
• Polarizability: 17.090372 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%