(1Z)-1-(hydroxyimino)propan-2-one

• ChemBase ID: 67386
• Molecular Formular: C3H5NO2
• Molecular Mass: 87.0773
• Monoisotopic Mass: 87.03202841
• SMILES: C(=N\O)\C(=O)C
• Canonical SMILES: CC(=O)/C=N\O
• InChI: InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3/b4-2-
• InChIKey: OVGLVOLWBBGQHS-RQOWECAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1-(hydroxyimino)propan-2-one
• IUPAC Traditional name: (1Z)-1-(hydroxyimino)propan-2-one
• Synonyms: (Z)-2-Oxopropanal oxime

Database IDs

• CAS Number: 31915-82-9
• PubChem SID: 162033121
• PubChem CID: 6399090

CALCULATED PROPERTIES

• Acid pKa: 6.198648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12653902
• LogD (pH = 7.4): -0.99433994
• Log P: 0.20543027
• Molar Refractivity: 20.8728 cm^3
• Polarizability: 7.8280125 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%