2-Amino-4,5-difluorobenzoic acid - ≥98% , CAS No.83506-93-8

CAS: 83506-93-8 Cat. No.: A120663 Molecular Weight: 173.12 Beilstein Registry Number: 2834162 EC Number: 627-164-1

GRADE & PURITY ≥98%

Synonyms

AC-3213 | AKOS005064043 | SCHEMBL222733 | 4,5-difluoro anthranilic acid | Benzoic acid, 2-amino-4,5-difluoro- | DTXSID60352890 | D4063 | SY004952 | 2-amino-4,5-difluoro benzoic acid | Boc-ONb? | 4,5-Difluoroanthranilic acid, 97% | BS-3943 | CX1067 | STL10

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-3213 | AKOS005064043 | SCHEMBL222733 | 4, 5-difluoro anthranilic acid | Benzoic acid, 2-amino-4, 5-difluoro- | DTXSID60352890 | D4063 | SY004952 | 2-amino-4, 5-difluoro benzoic acid | Boc-ONb? | 4, 5-Difluoroanthranilic acid, 97% | BS-3943 | CX1067 | STL10

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191316
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191316
• Canonical Smiles: C1=C(C(=CC(=C1F)F)N)C(=O)O
• IUPAC Name: 2-amino-4,5-difluorobenzoic acid
• InChIKey: DGOZIZVTANAGCA-UHFFFAOYSA-N
• INCHI: 1S/C7H5F2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)
• Isomeric SMILES: C1=C(C(=CC(=C1F)F)N)C(=O)O
• WGK Germany: 3
• Molecular Weight: 173.12
• Beilstein: 2834162
• Reaxy-Rn: 2834162
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2834162&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Vinylogous amide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

• Sensitivity: air sensitive
• Melt Point(°C): 181-183°C
• Molecular Weight: 173.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 173.029 Da
• Monoisotopic Mass: 173.029 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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. Wang Yi-Lin, Zhang Xia, Meng Xiang-Min, Li Xin, Bi Cai-Feng, Fan Yu-Hua.  (2016)  Synthesis, crystal structures and biological evaluation of three ternary copper(II) complexes with fluorinated anthranilic acid derivatives.  TRANSITION METAL CHEMISTRY,  41  (8): (897-907).  [PMID:] [10.1007/s11243-016-0092-x]

2. Julio Abel Alfredo dos Santos Simone Come, Yibin Zhuang, Tianzhen Li, Simone Brogi, Sandra Gemma, Tao Liu, Edson Roberto da Silva.  (2022)  In Vitro and In Silico Analyses of New Cinnamid and Rosmarinic Acid-Derived Compounds Biosynthesized in Escherichia coli as Leishmania amazonensis Arginase Inhibitors.  Pathogens,  11  (9): (1020).  [PMID:36145452] [10.3390/pathogens11091020]