2-Amino-3-bromo-5-fluorobenzoic acid - ≥95% , CAS No.259269-84-6

CAS: 259269-84-6 Cat. No.: A192369 Molecular Weight: 234.02

GRADE & PURITY ≥95%

Synonyms

PS-7678 | J-507776 | Benzoic acid, 2-amino-3-bromo-5-fluoro- | FT-0705776 | LTOCPZGBNWZMBA-UHFFFAOYSA-N | N10421 | A877431 | 2-amino-3-bromo-5-fluorobenzoic acid | 2-amino-3-bromo-5-fluoro-benzoic Acid | DTXSID50381836 | 2-Amino-3-bromo-5-fluorobenzoicaci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PS-7678 | J-507776 | Benzoic acid, 2-amino-3-bromo-5-fluoro- | FT-0705776 | LTOCPZGBNWZMBA-UHFFFAOYSA-N | N10421 | A877431 | 2-amino-3-bromo-5-fluorobenzoic acid | 2-amino-3-bromo-5-fluoro-benzoic Acid | DTXSID50381836 | 2-Amino-3-bromo-5-fluorobenzoicaci

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504762059
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762059
• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)N)Br)F
• IUPAC Name: 2-amino-3-bromo-5-fluorobenzoic acid
• InChIKey: LTOCPZGBNWZMBA-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrFNO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1C(=O)O)N)Br)F
• Molecular Weight: 234.02
• Reaxy-Rn: 15583945
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15583945&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 2-bromoanilines Benzoyl derivatives Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organobromides Organofluorides 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 - 2-bromoaniline - Aniline or substituted anilines - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxide - Organohalogen compound - Organobromide - Hydrocarbon derivative - Amine - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - 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: 234.020 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 232.949 Da
• Monoisotopic Mass: 232.949 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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