2-(2-Chloro-4-nitrobenzamido)benzoic acid - ≥95% , CAS No.416887-58-6

CAS: 416887-58-6 Cat. No.: C983247 Molecular Weight: 320.680

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl
• IUPAC Name: 2-[(2-chloro-4-nitrobenzoyl)amino]benzoic acid
• InChIKey: YQGZWGXOIUIYIL-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClN2O5/c15-11-7-8(17(21)22)5-6-9(11)13(18)16-12-4-2-1-3-10(12)14(19)20/h1-7H,(H,16,18)(H,19,20)
• Molecular Weight: 320.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous amides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organochlorides Organooxygen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Benzoic acid - Benzoic acid or derivatives - Benzamide - Benzoyl - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Vinylogous amide - Vinylogous halide - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 320.680 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 320.02 Da
• Monoisotopic Mass: 320.02 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 453.000
• 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