4-Azido-2,3,5,6-tetrafluorobenzoic Acid - ≥98% , CAS No.122590-77-6

CAS: 122590-77-6 Cat. No.: A151127 Molecular Weight: 235.1 EC Number: 802-636-1

GRADE & PURITY ≥98%

Synonyms

BS-43785 | MFCD00467436 | DTXSID80376316 | Benzoic acid,4-azido-2,3,5,6-tetrafluoro- | J-004832 | AKOS005171570 | SCHEMBL13475524 | YSZC4012 | IOJFHZXQSLNAQJ-UHFFFAOYSA-N | 4-Azido-2,3,5,6-tetrafluorobenzoicAcid | T70158

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BS-43785 | MFCD00467436 | DTXSID80376316 | Benzoic acid, 4-azido-2, 3, 5, 6-tetrafluoro- | J-004832 | AKOS005171570 | SCHEMBL13475524 | YSZC4012 | IOJFHZXQSLNAQJ-UHFFFAOYSA-N | 4-Azido-2, 3, 5, 6-tetrafluorobenzoicAcid | T70158

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)N=[N+]=[N-])F)F)C(=O)O
• IUPAC Name: 4-azido-2,3,5,6-tetrafluorobenzoic acid
• InChIKey: IOJFHZXQSLNAQJ-UHFFFAOYSA-N
• INCHI: 1S/C7HF4N3O2/c8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h(H,15,16)
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)N=[N+]=[N-])F)F)C(=O)O
• Molecular Weight: 235.1
• Reaxy-Rn: 3620144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3620144&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids 3-halobenzoic acids Benzoic acids Phenylazides 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Azo compounds Azo imides Monocarboxylic acids and derivatives Organooxygen compounds Organopnictogen compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Phenylazide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Azo compound - Azo imide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

• Solubility: Very slightly soluble in Methanol
• Sensitivity: Light Sensitive,Air Sensitive,Heat Sensitive
• Melt Point(°C): 139 °C(dec.)
• Molecular Weight: 235.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 235 Da
• Monoisotopic Mass: 235 Da
• Topological Polar Surface Area: 51.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 320.000
• 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. Chen Zhong, Man Zhongwei, Rao Shichao, Zhao Jinxing, Wang Shuaibing, Zhang Runtong, Teng Feng, Tang Aiwei.  (2025)  Rigid crosslinker-assisted nondestructive direct photolithograph for patterned QLED displays.  Light-Science & Applications,  14  (1): (1-9).  [PMID:40707459] [10.1038/s41377-025-01918-7]