N'-acetylacetohydrazide

• ChemBase ID: 91216
• Molecular Formular: C4H8N2O2
• Molecular Mass: 116.11852
• Monoisotopic Mass: 116.05857751
• SMILES: O=C(C)NNC(=O)C
• Canonical SMILES: CC(=O)NNC(=O)C
• InChI: InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)
• InChIKey: ZLHNYIHIHQEHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-acetylacetohydrazide
• IUPAC Traditional name: diacetylhydrazine
• Synonyms: 1,2-Diacetylhydrazine; 1,2-Diacetylhydrazine; N,N'-DIACETYLHYDRAZINE; N,N'-Diacetylhydrazine; 1,2-二乙酰基肼

Database IDs

• CAS Number: 3148-73-0
• EC Number: 221-576-1
• MDL Number: MFCD00008673
• Beilstein Number: 1754018
• PubChem SID: 24894211; 162077920
• PubChem CID: 72884

CALCULATED PROPERTIES

• Acid pKa: 10.527658
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6197413
• LogD (pH = 7.4): -1.6200243
• Log P: -1.6197377
• Molar Refractivity: 27.3318 cm^3
• Polarizability: 10.616618 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.); 138-140°C; 138-142°C
• Boiling Point: 209 °C/15 mmHg(lit.); 209°C/15mm; 209°C/15mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3CONHNHCOCH3

DETAILS

MP Biomedicals - 05211116

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D8402

Packaging
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D8402.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• Cyclization in the presence of dichlorodimethylsilane and triflic acid leads to 2,5-dimethyl-1,3,4-oxadiazole. The active species, formed in situ, is dimethylsilyl ditriflate: Synth. Commun., 18, 1247 (1988). The same cyclization can be effected by HMDS in combination with F^-: Synth. Commun., 19, 2321 (1989).