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

• ChemBase ID: 294602
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: CC(=O)c1cccc([N+](=O)[O-])c1O
• Canonical SMILES: CC(=O)c1cccc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3
• InChIKey: XQZGSPSZLMKODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28177-69-7
• PubChem SID: 180680133
• PubChem CID: 270026

CALCULATED PROPERTIES

• Acid pKa: 7.432621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8123251
• LogD (pH = 7.4): 1.5366583
• Log P: 1.8173122
• Molar Refractivity: 44.7622 cm^3
• Polarizability: 16.632755 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%