GRADE & PURITY ≥98%

Synonyms

AI3-33338 | NAB-930 | 4-AMINO-3,5-DICHLOROBENZOIC ACID | 4-amino-3,5-dichloro-benzoic acid | 3,5-Dichloro-4-aminobenzoic acid | Benzoic acid, 4-amino-3,5-dichloro- | NSC-100894 | MFCD00017091 | BIK7NS3B2F | 4-amino-3,5-dichloro benzoic acid | UNII-BIK7NS3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AI3-33338 | NAB-930 | 4-AMINO-3, 5-DICHLOROBENZOIC ACID | 4-amino-3, 5-dichloro-benzoic acid | 3, 5-Dichloro-4-aminobenzoic acid | Benzoic acid, 4-amino-3, 5-dichloro- | NSC-100894 | MFCD00017091 | BIK7NS3B2F | 4-amino-3, 5-dichloro benzoic acid | UNII-BIK7NS3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183338
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183338
• Canonical Smiles: C1=C(C=C(C(=C1Cl)N)Cl)C(=O)O
• IUPAC Name: 4-amino-3,5-dichlorobenzoic acid
• InChIKey: UHXYYTSWBYTDPD-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl2NO2/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(=C1Cl)N)Cl)C(=O)O
• WGK Germany: 2
• RTECS: DG1930000
• PubChem CID: 42061
• Molecular Weight: 206.03

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 Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Organochlorides Primary amines Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• 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 - Benzoyl - 1,3-dichlorobenzene - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Organopnictogen compound - Organic oxide - Primary amine - Organohalogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organonitrogen 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

Chemical and Physical Properties

• 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: 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