2-hydroxy-1-(4-nitrophenyl)ethan-1-one

• ChemBase ID: 41937
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1c(ccc(c1)C(=O)CO)[N+](=O)[O-]
• Canonical SMILES: OCC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4,10H,5H2
• InChIKey: DRGHCHSDUDQWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(4-nitrophenyl)ethanone
• Synonyms: 2-Hydroxy-1-(4-nitrophenyl)-1-ethanone

Database IDs

• CAS Number: 64611-67-2
• MDL Number: MFCD00599385
• PubChem SID: 162046700
• PubChem CID: 317552

CALCULATED PROPERTIES

• Acid pKa: 13.718466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6536295
• LogD (pH = 7.4): 0.65362924
• Log P: 0.6536295
• Molar Refractivity: 45.4877 cm^3
• Polarizability: 16.641043 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 143 °C; 140-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%