3,5-Dichloro-2-(2-chloroacetamido)benzoic acid - ≥95% , CAS No.39263-98-4

CAS: 39263-98-4 Cat. No.: D1289701 Molecular Weight: 282.5

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1C(=O)O)NC(=O)CCl)Cl)Cl
• IUPAC Name: 3,5-dichloro-2-[(2-chloroacetyl)amino]benzoic acid
• InChIKey: XQEXUNLSFWPBMA-UHFFFAOYSA-N
• INCHI: 1S/C9H6Cl3NO3/c10-3-7(14)13-8-5(9(15)16)1-4(11)2-6(8)12/h1-2H,3H2,(H,13,14)(H,15,16)
• Molecular Weight: 282.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Dichlorobenzoic acids 3-halobenzoic acids Halobenzoic acids Anilides Benzoyl derivatives Dichlorobenzenes N-arylamides Aryl chlorides Chloroacetamides Vinylogous amides Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organochlorides Organopnictogen compounds Alkyl chlorides Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 3,5-dichlorobenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Anilide - Benzoic acid - N-arylamide - 1,3-dichlorobenzene - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl chloride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 282.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 280.941 Da
• Monoisotopic Mass: 280.941 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 287.000
• 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