1-(2-hydroxy-5-nitrophenyl)propan-1-one

• ChemBase ID: 294590
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: CCC(=O)c1cc([N+](=O)[O-])ccc1O
• Canonical SMILES: CCC(=O)c1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-2-8(11)7-5-6(10(13)14)3-4-9(7)12/h3-5,12H,2H2,1H3
• InChIKey: XNYKMZXGGPYALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-nitrophenyl)propan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-nitrophenyl)propan-1-one
• Synonyms: 1-(2-Hydroxy-5-nitrophenyl)propan-1-one

Database IDs

• CAS Number: 55805-95-3
• PubChem SID: 180680121
• PubChem CID: 13157006

CALCULATED PROPERTIES

• Acid pKa: 7.7719674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5155535
• LogD (pH = 7.4): 2.3657968
• Log P: 2.517848
• Molar Refractivity: 49.3891 cm^3
• Polarizability: 18.44996 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%