4-azidobenzoic acid

• ChemBase ID: 143590
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1cc(ccc1C(=O)O)N=[N+]=[N-]
• Canonical SMILES: OC(=O)c1ccc(cc1)N=[N+]=[N-]
• InChI: InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
• InChIKey: PQXPAFTXDVNANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azidobenzoic acid
• IUPAC Traditional name: 4-azidobenzoic acid
• Synonyms: 9-Azidobenzoic acid solution; 4-Azidobenzoic acid solution

Database IDs

• CAS Number: 6427-66-3
• MDL Number: MFCD00013987
• Beilstein Number: 1950876
• PubChem SID: 162237808
• PubChem CID: 3034184

CALCULATED PROPERTIES

• Acid pKa: 4.1737986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5936391
• LogD (pH = 7.4): -1.1139597
• Log P: 2.0511982
• Molar Refractivity: 43.6018 cm^3
• Polarizability: 14.966589 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -27.4 °F; -33 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-38-48/20/21/22
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H373
• GHS Precautionary statements: P210
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Concentration: ~0.2 M in tert-butyl methyl ether
• Impurities: ≤2.0% water
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

Sigma Aldrich - 778877

Application
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