3-Amino-4-bromobenzoic Acid - ≥98%(HPLC) , CAS No.2840-29-1

CAS: 2840-29-1 Cat. No.: A133302 Molecular Weight: 216.03 EC Number: 628-501-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

AC-4794 | J-511602 | SY009233 | Benzoic acid, 3-amino-4-bromo- | EN300-120264 | STL376149 | 3-amino-4-bromobenzoic acid | 3-amino-4-bromo-benzoic Acid | A20114 | 3-Amino-4-bromobenzoic acid, 97% | MFCD00579106 | SCHEMBL3031482 | 10.14272/TZFJADFQEBASQU-UH

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-4794 | J-511602 | SY009233 | Benzoic acid, 3-amino-4-bromo- | EN300-120264 | STL376149 | 3-amino-4-bromobenzoic acid | 3-amino-4-bromo-benzoic Acid | A20114 | 3-Amino-4-bromobenzoic acid, 97% | MFCD00579106 | SCHEMBL3031482 | 10.14272/TZFJADFQEBASQU-UH

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194391
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194391
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)N)Br
• IUPAC Name: 3-amino-4-bromobenzoic acid
• InChIKey: TZFJADFQEBASQU-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)N)Br
• WGK Germany: 3
• Molecular Weight: 216.03
• Reaxy-Rn: 2936277
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2936277&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: Halobenzoic acids 4-halobenzoic acids Benzoic acids Benzoyl derivatives 2-bromoanilines Bromobenzenes Aryl bromides Amino acids Carboxylic acids Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - 2-bromoaniline - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organobromide - Organohalogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 226-230°C
• Molecular Weight: 216.030 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 214.958 Da
• Monoisotopic Mass: 214.958 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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