2-((2-(2,4-Difluorophenyl)hydrazino)carbonyl)benzenecarboxylic acid , CAS No.477867-51-9

CAS: 477867-51-9 Cat. No.: D960711 Peso molecular: 292.24 PubChem CID: 1489617

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C(=O)NNC2=C(C=C(C=C2)F)F)C(=O)O
• IUPAC Name: 2-[(2,4-difluoroanilino)carbamoyl]benzoic acid
• InChIKey: XXTITDWHGXJGMK-UHFFFAOYSA-N
• INCHI: 1S/C14H10F2N2O3/c15-8-5-6-12(11(16)7-8)17-18-13(19)9-3-1-2-4-10(9)14(20)21/h1-7,17H,(H,18,19)(H,20,21)
• Isómeros SMILES: C1=CC=C(C(=C1)C(=O)NNC2=C(C=C(C=C2)F)F)C(=O)O
• PubChem CID: 1489617
• Peso molecular: 292.24

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: Benzoic acids
• Alternative Parents: Phenylhydrazines Benzoyl derivatives Fluorobenzenes Aryl fluorides Carboxylic acid hydrazides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Phenylhydrazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxylic acid hydrazide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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: 292.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 292.066 Da
• Monoisotopic Mass: 292.066 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 394.000
• 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