AO-080/41182580 , CAS No.5683-92-1

CAS: 5683-92-1 Cat. No.: A1286384 Molecular Weight: 315.67

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)O
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide
• InChIKey: DHBGYXBRHYAUEU-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClF3NO2/c15-10-6-5-8(14(16,17)18)7-11(10)19-13(21)9-3-1-2-4-12(9)20/h1-7,20H,(H,19,21)
• Molecular Weight: 315.67

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: Trifluoromethylbenzenes Salicylamides Benzamides Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Chlorobenzenes Aryl chlorides Vinylogous acids Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Salicylamide - Salicylic acid or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl chloride - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Alkyl halide - Organochloride - Organofluoride - Alkyl fluoride - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen 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: 315.670 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 315.027 Da
• Monoisotopic Mass: 315.027 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 378.000
• 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