2-hydroxy-1-(3-nitrophenyl)ethan-1-one

• ChemBase ID: 41220
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1cc(cc(c1)C(=O)CO)[N+](=O)[O-]
• Canonical SMILES: OCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-4,10H,5H2
• InChIKey: DQOFDYBDBHDTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(3-nitrophenyl)ethanone
• Synonyms: 2-Hydroxy-1-(3-nitrophenyl)-1-ethanone

Database IDs

• CAS Number: 72802-41-6
• MDL Number: MFCD04973723
• PubChem SID: 162045983
• PubChem CID: 2763854

CALCULATED PROPERTIES

• Log P: 0.6536295
• Molar Refractivity: 45.4877 cm^3
• Polarizability: 16.640709 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.728152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6536295
• LogD (pH = 7.4): 0.6536293

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%