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

• ChemBase ID: 813653
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(CC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
• InChIKey: QHTSEJJUUBOESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)propan-1-one
• IUPAC Traditional name: 1-(4-nitrophenyl)propan-1-one
• Synonyms: 1-(4-nitrophenyl)propan-1-one

Database IDs

• CAS Number: 3758-70-1

CALCULATED PROPERTIES

• Acid pKa: 16.145563
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1714134
• LogD (pH = 7.4): 2.1714134
• Log P: 2.1714134
• Molar Refractivity: 47.4082 cm^3
• Polarizability: 17.792725 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%