2-azidobenzoic acid

• ChemBase ID: 143129
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1ccc(c(c1)C(=O)O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)O
• InChI: InChI=1S/C7H5N3O2/c8-10-9-6-4-2-1-3-5(6)7(11)12/h1-4H,(H,11,12)
• InChIKey: JCBWQNLTYXTHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azidobenzoic acid
• IUPAC Traditional name: 2-azidobenzoic acid
• Synonyms: o-Azidobenzoic acid solution; 2-Azidobenzoic acid solution; o-叠氮苯甲酸 溶液; 2-叠氮苯甲酸 溶液

Database IDs

• CAS Number: 31162-13-7
• MDL Number: MFCD00211421
• Beilstein Number: 1950619
• PubChem SID: 162237351
• PubChem CID: 5325560

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.6670417
• LogD (pH = 7.4): -1.5534543
• Log P: 2.0511982
• Molar Refractivity: 43.6018 cm^3
• Polarizability: 14.969479 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.841974
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 11-38
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319
• GHS Precautionary statements: P210-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Concentration: ~0.25 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

Sigma Aldrich - 727458

Packaging
10 mL in glass bottle