5-(Acetylamino)-2,4-dichlorobenzoic acid , CAS No.50602-49-8

CAS: 50602-49-8 Cat. No.: A1311233 Peso molecular: 248.06

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=C(C=C(C(=C1)C(=O)O)Cl)Cl
• IUPAC Name: 5-acetamido-2,4-dichlorobenzoic acid
• InChIKey: UJJWZLONCUSGTC-UHFFFAOYSA-N
• INCHI: 1S/C9H7Cl2NO3/c1-4(13)12-8-2-5(9(14)15)6(10)3-7(8)11/h2-3H,1H3,(H,12,13)(H,14,15)
• Peso molecular: 248.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: P-haloacetanilides O-haloacetanilides Dichlorobenzoic acids 2-halobenzoic acids 4-halobenzoic acids Halobenzoic acids N-acetylarylamines 1-carboxy-2-haloaromatic compounds Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - O-haloacetanilide - P-haloacetanilide - Haloacetanilide - 2,4-dichlorobenzoic acid - Acetanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - N-acetylarylamine - Anilide - Benzoyl - 1,3-dichlorobenzene - 1-carboxy-2-haloaromatic compound - N-arylamide - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Vinylogous halide - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Propiedades químicas y físicas

• Peso molecular: 248.060 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 246.98 Da
• Monoisotopic Mass: 246.98 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 272.000
• 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