2-[(3,4-Dichlorophenyl)amino]benzoic acid - ≥98% , CAS No.84954-91-6

CAS: 84954-91-6 Cat. No.: D1248430 Molecular Weight: 282.12 EC Number: 996-428-9

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)NC2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: 2-(3,4-dichloroanilino)benzoic acid
• InChIKey: GAQNKCAJXIRASZ-UHFFFAOYSA-N
• INCHI: 1S/C13H9Cl2NO2/c14-10-6-5-8(7-11(10)15)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)
• Molecular Weight: 282.12

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: Benzoic acids Dichlorobenzenes Benzoyl derivatives Aniline and substituted anilines Primary aromatic amines Aryl chlorides Vinylogous amides Amino acids Secondary amines Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Primary aromatic amine - Vinylogous amide - Amino acid - Amino acid or derivatives - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen 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

Chemical and Physical Properties

• Molecular Weight: 282.120 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 281.001 Da
• Monoisotopic Mass: 281.001 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 301.000
• 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