methyl 2-azidoacetate

• ChemBase ID: 64476
• Molecular Formular: C3H5N3O2
• Molecular Mass: 115.0907
• Monoisotopic Mass: 115.03817642
• SMILES: [N+](=[N-])=NCC(=O)OC
• Canonical SMILES: [N-]=[N+]=NCC(=O)OC
• InChI: InChI=1S/C3H5N3O2/c1-8-3(7)2-5-6-4/h2H2,1H3
• InChIKey: RXYCUKSOYJWGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-azidoacetate
• IUPAC Traditional name: methyl 2-azidoacetate
• Synonyms: Methyl azidoacetate; Methyl 2-azidoacetate; Methyl 2-azidoacetate

Database IDs

• CAS Number: 1816-92-8
• MDL Number: MFCD01311034
• PubChem SID: 162030215
• PubChem CID: 4020482

CALCULATED PROPERTIES

• Acid pKa: 4.645349
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18840092
• LogD (pH = 7.4): -0.18840092
• Log P: -0.074355274
• Molar Refractivity: 25.4075 cm^3
• Polarizability: 9.472426 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157.5°C
• Flash Point: 118.4 °F; 48 °C
• Density: 1.182 g/mL at 25 °C
• Refractive Index: n20/D 1.440

Safety Information

• Storage Warning: FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 5-10-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H5N3O2

DETAILS

Sigma Aldrich - 738859

Packaging
1, 5 g in glass bottle