1-nitro-3-phenylpropan-2-one

• ChemBase ID: 253162
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: [N+](=O)(CC(=O)Cc1ccccc1)[O-]
• Canonical SMILES: O=C(C[N+](=O)[O-])Cc1ccccc1
• InChI: InChI=1S/C9H9NO3/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: OKYACOSASPGZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-phenylpropan-2-one
• IUPAC Traditional name: 1-nitro-3-phenylpropan-2-one
• Synonyms: 1-nitro-3-phenylacetone

Database IDs

• MDL Number: MFCD06357938
• PubChem SID: 164309072
• PubChem CID: 2512888

CALCULATED PROPERTIES

• Acid pKa: 4.023771
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1883905
• LogD (pH = 7.4): -1.0867283
• Log P: 1.6614833
• Molar Refractivity: 46.9452 cm^3
• Polarizability: 17.854885 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%