2-Chloro-4-(5-fluoro-2-methylbenzamido)benzoic acid - ≥95% , CAS No.168080-49-7

CAS: 168080-49-7 Cat. No.: C1066990 Molecular Weight: 307.700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)O)Cl
• IUPAC Name: 2-chloro-4-[(5-fluoro-2-methylbenzoyl)amino]benzoic acid
• InChIKey: HDJUOGIUDJDAKC-UHFFFAOYSA-N
• INCHI: 1S/C15H11ClFNO3/c1-8-2-3-9(17)6-12(8)14(19)18-10-4-5-11(15(20)21)13(16)7-10/h2-7H,1H3,(H,18,19)(H,20,21)
• Molecular Weight: 307.700

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 3-halobenzoic acids and derivatives Halobenzoic acids o-Toluamides Benzamides Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzamide - O-toluamide - Toluamide - Benzoic acid or derivatives - 1-carboxy-2-haloaromatic compound - Benzoyl - Toluene - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl halide - Aryl fluoride - Aryl chloride - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 307.700 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 307.041 Da
• Monoisotopic Mass: 307.041 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 406.000
• 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