1-(4-nitrophenyl)propan-2-one

• ChemBase ID: 295675
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: CC(=O)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
• InChIKey: GEWWCWZGHNIUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)propan-2-one
• IUPAC Traditional name: 1-(4-nitrophenyl)propan-2-one
• Synonyms: 1-(4-Nitrophenyl)-2-propanone; 4-Nitrophenylacetone; 4-硝基苯丙酮

Database IDs

• CAS Number: 5332-96-7
• MDL Number: MFCD00051518
• Beilstein Number: 1953054
• PubChem SID: 180681206
• PubChem CID: 219367

CALCULATED PROPERTIES

• Acid pKa: 14.513601
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8806038
• LogD (pH = 7.4): 1.8806038
• Log P: 1.8806038
• Molar Refractivity: 47.2372 cm^3
• Polarizability: 17.809822 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%