(2E)-2-(N-hydroxyimino)-1-phenylbutane-1,3-dione

• ChemBase ID: 302479
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: CC(=O)/C(=N\O)/C(=O)c1ccccc1
• Canonical SMILES: O/N=C(/C(=O)c1ccccc1)\C(=O)C
• InChI: InChI=1S/C10H9NO3/c1-7(12)9(11-14)10(13)8-5-3-2-4-6-8/h2-6,14H,1H3/b11-9+
• InChIKey: JVPIIQSFMRUIAP-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(N-hydroxyimino)-1-phenylbutane-1,3-dione
• IUPAC Traditional name: (2E)-2-(N-hydroxyimino)-1-phenylbutane-1,3-dione
• Synonyms: IBA; Isonitrosobenzoylacetone; 1-Phenyl-1,2,3-butanetrione 2-oxime; 1-苯基-1,2,3-丁三酮 2-肟

Database IDs

• CAS Number: 6797-44-0
• EC Number: 229-869-6
• MDL Number: MFCD00466576
• Beilstein Number: 1946580

CALCULATED PROPERTIES

• Acid pKa: 2.4159222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18051882
• LogD (pH = 7.4): -0.25652513
• Log P: 2.1188126
• Molar Refractivity: 50.9745 cm^3
• Polarizability: 19.257298 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98+%