4-Amino-2,5-difluorobenzoic acid - ≥97% , CAS No.773108-64-8

CAS: 773108-64-8 Cat. No.: A186553 Molecular Weight: 173.12 EC Number: 676-402-0

GRADE & PURITY ≥97%

Synonyms

DTXSID70603007 | YOXMTBAQSNCVJQ-UHFFFAOYSA-N | FT-0654187 | 2,5-difluoro-4-aminobenzoic acid | A9784 | AMY16090 | TS-02365 | 4-Amino-2,5-difluorobenzoic acid | 4-amino-2,5-difluoro-benzoic acid | AKOS006293764 | MFCD06208208 | EN300-224466 | SCHEMBL99199

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID70603007 | YOXMTBAQSNCVJQ-UHFFFAOYSA-N | FT-0654187 | 2, 5-difluoro-4-aminobenzoic acid | A9784 | AMY16090 | TS-02365 | 4-Amino-2, 5-difluorobenzoic acid | 4-amino-2, 5-difluoro-benzoic acid | AKOS006293764 | MFCD06208208 | EN300-224466 | SCHEMBL99199

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1F)N)F)C(=O)O
• IUPAC Name: 4-amino-2,5-difluorobenzoic acid
• InChIKey: YOXMTBAQSNCVJQ-UHFFFAOYSA-N
• INCHI: 1S/C7H5F2NO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,10H2,(H,11,12)
• Isomeric SMILES: C1=C(C(=CC(=C1F)N)F)C(=O)O
• Molecular Weight: 173.12
• Reaxy-Rn: 13555122
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13555122&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 Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Amino acid - Amino acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - 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

• Molecular Weight: 173.120 g/mol
• XLogP3: 1.000
• 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