2-Amino-3，5-dichlorobenzoic acid - ≥97%(HPLC) , CAS No.2789-92-6

CAS: 2789-92-6 Cat. No.: A133776 Molecular Weight: 206.02 Beilstein Registry Number: 14(3)966 EC Number: 220-520-3

GRADE & PURITY ≥97%(HPLC)

Synonyms

PNM7XQN5SC | n-BUTYL UNDECYLENATE | 2-Amino-3,5-dichlorobenzoic acid | 2-amino-3,5-dichloro-benzoic acid | 2-amino-3, 5-dichlorobenzoic acid | InChI=1/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12 | BB 0244027 | Benzoic acid, 2-amino-3,5-di

Storage

Room temperature

Shipped In

Normal

Overview

2-Amino-3,5-dichlorobenzoic acid, is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

Specifications

Synonyms

PNM7XQN5SC | n-BUTYL UNDECYLENATE | 2-Amino-3, 5-dichlorobenzoic acid | 2-amino-3, 5-dichloro-benzoic acid | 2-amino-3, 5-dichlorobenzoic acid | InChI=1/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H, 10H2, (H, 11, 12 | BB 0244027 | Benzoic acid, 2-amino-3, 5-di

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185202
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185202
• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)N)Cl)Cl
• IUPAC Name: 2-amino-3,5-dichlorobenzoic acid
• InChIKey: KTHTXLUIEAIGCD-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
• Isomeric SMILES: C1=C(C=C(C(=C1C(=O)O)N)Cl)Cl
• WGK Germany: 2
• RTECS: CB2800000
• Molecular Weight: 206.02
• Beilstein: 14(3)966
• Reaxy-Rn: 779100
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=779100&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Aniline and substituted anilines Benzoyl derivatives Dichlorobenzenes Aryl chlorides Vinylogous amides Amino acids Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,5-dichlorobenzoic acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - 1,3-dichlorobenzene - Benzoyl - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - 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 - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.
• 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

• Solubility: Insoluble in water.
• Melt Point(°C): 225-227℃
• Molecular Weight: 206.020 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 204.97 Da
• Monoisotopic Mass: 204.97 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