ethyl 2-diazo-3-oxobutanoate

• ChemBase ID: 148963
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: CCOC(=O)C(=[N+]=[N-])C(=O)C
• Canonical SMILES: CCOC(=O)C(=[N+]=[N-])C(=O)C
• InChI: InChI=1S/C6H8N2O3/c1-3-11-6(10)5(8-7)4(2)9/h3H2,1-2H3
• InChIKey: JWTPSIXYXYNAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-diazo-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-diazo-3-oxobutanoate
• Synonyms: Ethyl diazoacetoacetate; 重氮基乙酰乙酸乙酯

Database IDs

• CAS Number: 2009-97-4
• MDL Number: MFCD09039264
• PubChem SID: 162243133; 24864652
• PubChem CID: 54710069

CALCULATED PROPERTIES

• Acid pKa: 8.233718
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4173966
• LogD (pH = 7.4): -0.43023655
• Log P: -0.41721168
• Molar Refractivity: 35.5534 cm^3
• Polarizability: 14.041227 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 185 °F; 85 °C
• Density: 1.131 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)
• Vapor Pressure: 0.36 psi ( 20 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: CH3COC(N2)CO2C2H5

DETAILS

Sigma Aldrich - 395315

Packaging
1 g in glass bottle