4-amino-3,5-difluorobenzoicacid - ≥97% , CAS No.500577-99-1

CAS: 500577-99-1 Cat. No.: A193595 Molecular Weight: 173.12 EC Number: 867-248-7

GRADE & PURITY ≥97%

Synonyms

doi:10.14272/MJHZRTJMDQYAHN-UHFFFAOYSA-N.1 | AMY6473 | SY035420 | 4-Amino-3,5-difluorobenzoicacid | 4-amino-3,5-difluorobenzoic acid | 4-Amino-3,5-difluoro-benzoic acid | MJHZRTJMDQYAHN-UHFFFAOYSA-N | EN300-98413 | NSC135302 | NSC-135302 | DTXSID10300184

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

doi:10.14272/MJHZRTJMDQYAHN-UHFFFAOYSA-N.1 | AMY6473 | SY035420 | 4-Amino-3, 5-difluorobenzoicacid | 4-amino-3, 5-difluorobenzoic acid | 4-Amino-3, 5-difluoro-benzoic acid | MJHZRTJMDQYAHN-UHFFFAOYSA-N | EN300-98413 | NSC135302 | NSC-135302 | DTXSID10300184

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488189244
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189244
• Canonical Smiles: C1=C(C=C(C(=C1F)N)F)C(=O)O
• IUPAC Name: 4-amino-3,5-difluorobenzoic acid
• InChIKey: MJHZRTJMDQYAHN-UHFFFAOYSA-N
• INCHI: 1S/C7H5F2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1F)N)F)C(=O)O
• Molecular Weight: 173.12
• Reaxy-Rn: 18987590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18987590&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 Halobenzoic acids Benzoic acids Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Aryl fluorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds Primary amines Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organonitrogen compound - Primary amine - Organopnictogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen 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

• 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: 176.000
• 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