4-Amino-2,3,5,6-tetrafluorobenzoic Acid - ≥97% , CAS No.944-43-4

CAS: 944-43-4 Cat. No.: A151459 Molecular Weight: 209.10 EC Number: 213-409-6

GRADE & PURITY ≥97%

Synonyms

NSC 98742 | SB78329 | DTXSID90241465 | 4-Amino-2,3,5,6-tetrafluorobenzoic acid, 99% | 4-AMINO-2,3,5,6-TETRAFLUOROBENZOICACID | 2,3,5,6-Tetrafluoro-4-aminobenzoic acid | 2,3,5,6-Tetrafluoro-4-amino-benzoic acid | 4-Carboxy-2,3,5,6-tetrafluoroaniline | BP-3

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Application：

It is used in chemical research and as pharmaceutical intermediate.

Specifications

Synonyms

NSC 98742 | SB78329 | DTXSID90241465 | 4-Amino-2, 3, 5, 6-tetrafluorobenzoic acid, 99% | 4-AMINO-2, 3, 5, 6-TETRAFLUOROBENZOICACID | 2, 3, 5, 6-Tetrafluoro-4-aminobenzoic acid | 2, 3, 5, 6-Tetrafluoro-4-amino-benzoic acid | 4-Carboxy-2, 3, 5, 6-tetrafluoroaniline | BP-3

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504754522
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754522
• Canonical Smiles: C1(=C(C(=C(C(=C1F)F)N)F)F)C(=O)O
• IUPAC Name: 4-amino-2,3,5,6-tetrafluorobenzoic acid
• InChIKey: WTNSXWSOTDBWOR-UHFFFAOYSA-N
• INCHI: 1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)
• Isomeric SMILES: C1(=C(C(=C(C(=C1F)F)N)F)F)C(=O)O
• WGK Germany: 3
• Molecular Weight: 209.10
• Reaxy-Rn: 2121117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2121117&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: 2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Aniline and substituted anilines Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Amino acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organooxygen compounds Primary amines Organopnictogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - Aminobenzoic acid - Benzoic acid - 1-carboxy-2-haloaromatic compound - Aniline or substituted anilines - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - 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 °C(dec.)
• Molecular Weight: 209.100 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 209.01 Da
• Monoisotopic Mass: 209.01 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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