6-acetyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 150290
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: CC(=O)c1ccc2c(c1)NC(=O)CO2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)C
• InChI: InChI=1S/C10H9NO3/c1-6(12)7-2-3-9-8(4-7)11-10(13)5-14-9/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: BKJFWHFUERNXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-acetyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-acetyl-2H-1,4-benzoxazin-3(4H)-one; 6-Acetyl-2H-1,4-benzoxazin-3(4H)-one; 6-乙酰基-2H-1,4-苯并噁嗪-3(4H)-酮

Database IDs

• CAS Number: 26518-71-8
• MDL Number: MFCD01321313
• PubChem SID: 162244451; 24871136
• PubChem CID: 3641956

CALCULATED PROPERTIES

• Acid pKa: 11.49007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31226104
• LogD (pH = 7.4): 0.31222793
• Log P: 0.31226146
• Molar Refractivity: 51.2279 cm^3
• Polarizability: 18.924711 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195 °C(lit.); 193-199°C
• Hydrophobicity(logP): 0.769

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C10H9NO3

DETAILS

Sigma Aldrich - 475491

Packaging
5 g in glass bottle