(Z)-N-[(3E)-3-(hydroxyimino)butan-2-ylidene]hydroxylamine

• ChemBase ID: 295262
• Molecular Formular: C4H8N2O2
• Molecular Mass: 116.11852
• Monoisotopic Mass: 116.05857751
• SMILES: C/C(=N\O)/C(=N\O)/C
• Canonical SMILES: O/N=C(\C(=N\O)\C)/C
• InChI: InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3/b5-3-,6-4+
• InChIKey: JGUQDUKBUKFFRO-CIIODKQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[(3E)-3-(hydroxyimino)butan-2-ylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[(3E)-3-(hydroxyimino)butan-2-ylidene]hydroxylamine
• Synonyms: Dimethylglyoxime, ACS; 2,3-Butanedione dioxime; Diacetyl dioxime; Dimethylglyoxime; 丁二酮肟, ACS; 二甲基乙二肟

Database IDs

• CAS Number: 95-45-4
• EC Number: 202-420-1
• MDL Number: MFCD00002117
• Beilstein Number: 506731
• Merck Index: 143246
• PubChem SID: 180680793
• PubChem CID: 5323784

CALCULATED PROPERTIES

• Acid pKa: 7.886533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4126258
• LogD (pH = 7.4): 0.29240566
• Log P: 0.41445905
• Molar Refractivity: 29.1842 cm^3
• Polarizability: 11.004104 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in alcohol, acetone, ether
• Apperance: Powder
• Melting Point: ca 240°C dec.

Safety Information

• RTECS: EK2975000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%

REFERENCES

• Reagent for detection of Ni. For spectrophotometric determination of Fe(II), Co(II), Ni(II), Pd(II) and Re(VII): Talanta, 26, 425 (1979).