methyl 4-azidobenzoate

• ChemBase ID: 143476
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: COC(=O)c1ccc(cc1)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C8H7N3O2/c1-13-8(12)6-2-4-7(5-3-6)10-11-9/h2-5H,1H3
• InChIKey: RULRGDSQDQHZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-azidobenzoate
• IUPAC Traditional name: methyl 4-azidobenzoate
• Synonyms: Methyl 4-azidobenzoate solution

Database IDs

• CAS Number: 20442-96-0
• MDL Number: MFCD18252966
• Beilstein Number: 1960489
• PubChem SID: 162237695
• PubChem CID: 146531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2830467
• LogD (pH = 7.4): 2.2830467
• Log P: 2.3970923
• Molar Refractivity: 48.3709 cm^3
• Polarizability: 17.028603 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 11-38-48/23/24/25
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H372
• GHS Precautionary statements: P210-P305 + P351 + P338-P314
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C8H7N3O2

DETAILS

Sigma Aldrich - 779598

Packaging
25 mL in glass bottle