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

• ChemBase ID: 296446
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: CC(=O)c1ccc2c(c1)oc(=O)[nH]2
• Canonical SMILES: CC(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C9H7NO3/c1-5(11)6-2-3-7-8(4-6)13-9(12)10-7/h2-4H,1H3,(H,10,12)
• InChIKey: QXBNAXVXLAHDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 6-acetyl-3H-1,3-benzoxazol-2-one
• Synonyms: 6-Acetyl-2-benzoxazolinone; 6-Acetyl-2(3H)-benzoxazolone; 6-乙酰基-2(3H)-苯唑酮

Database IDs

• CAS Number: 54903-09-2
• MDL Number: MFCD01664312
• PubChem SID: 180681977
• PubChem CID: 689054

CALCULATED PROPERTIES

• Acid pKa: 9.336026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8892139
• LogD (pH = 7.4): 0.88452154
• Log P: 0.8892741
• Molar Refractivity: 46.667 cm^3
• Polarizability: 17.088642 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-239°C

Safety Information

• RTECS: DM5285500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%