2-Azidobenzoic acid solution - ≥95%(HPLC), ~0.25M in tert-butyl methyl ether , CAS No.31162-13-7

CAS: 31162-13-7 Cat. No.: A462922 Molecular Weight: 163.13 EC Number: 664-273-3

GRADE & PURITY ≥95%(HPLC), ~0.25M in tert-butyl methyl ether

Synonyms

AKOS015995850 | STL301919 | DTXSID20416023 | EN300-207152 | SCHEMBL18065806 | InChI=1/C7H5N3O2/c8-10-9-6-4-2-1-3-5(6)7(11)12/h1-4H,(H,11,12 | 2-azidobenzoic Acid | 2-Azido-benzoic acid | A820743 | JCBWQNLTYXTHBZ-UHFFFAOYSA-N | o-azido benzoic acid | azido

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS015995850 | STL301919 | DTXSID20416023 | EN300-207152 | SCHEMBL18065806 | InChI=1/C7H5N3O2/c8-10-9-6-4-2-1-3-5(6)7(11)12/h1-4H, (H, 11, 12 | 2-azidobenzoic Acid | 2-Azido-benzoic acid | A820743 | JCBWQNLTYXTHBZ-UHFFFAOYSA-N | o-azido benzoic acid | azido

Specifications & Purity

≥95%(HPLC), ~0.25M in tert-butyl methyl ether

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)N=[N+]=[N-]
• IUPAC Name: 2-azidobenzoic acid
• InChIKey: JCBWQNLTYXTHBZ-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O2/c8-10-9-6-4-2-1-3-5(6)7(11)12/h1-4H,(H,11,12)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)N=[N+]=[N-]
• WGK Germany: 3
• Molecular Weight: 163.13
• Reaxy-Rn: 1950619
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1950619&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 2-azidobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: 2-azidobenzoic acids
• Alternative Parents: Phenylazides Benzoyl derivatives Azo imides Azo compounds Carboxylic acids Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-azidobenzoic acid - Benzoyl - Phenylazide - Azo compound - Azo imide - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-azidobenzoic acids. These are compounds containing an azide group at the 2-position of a benzoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): -27.4 °F
• Flash Point(°C): -33 °C
• Molecular Weight: 163.130 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 163.038 Da
• Monoisotopic Mass: 163.038 Da
• Topological Polar Surface Area: 51.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 223.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xueyang Xiao, Hao Cai, Qiaorong Huang, Bing Wang, Xiaoming Wang, Qiang Luo, Yinggang Li, Hu Zhang, Qiyong Gong, Xuelei Ma, Zhongwei Gu, Kui Luo.  (2022)  Polymeric dual-modal imaging nanoprobe with two-photon aggregation-induced emission for fluorescence imaging and gadolinium-chelation for magnetic resonance imaging.  Bioactive Materials,      [PMID:35600977] [10.1016/j.bioactmat.2022.04.026]