1-nitrobutan-2-one

• ChemBase ID: 292718
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: CCC(=O)C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC(=O)CC
• InChI: InChI=1S/C4H7NO3/c1-2-4(6)3-5(7)8/h2-3H2,1H3
• InChIKey: OYLKGUAPHUZBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitrobutan-2-one
• IUPAC Traditional name: 1-nitrobutan-2-one
• Synonyms: 1-Nitrobutan-2-one

Database IDs

• CAS Number: 22920-77-0
• PubChem SID: 180678249
• PubChem CID: 13262584

CALCULATED PROPERTIES

• Acid pKa: 4.792976
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24488291
• LogD (pH = 7.4): -1.8800495
• Log P: 0.5369793
• Molar Refractivity: 25.846 cm^3
• Polarizability: 10.216584 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%