4-Chloro-2-{[(2,5-difluorophenyl)amino]methyl}phenol , CAS No.329777-78-8

CAS: 329777-78-8 Cat. No.: C967426 Peso molecular: 269.68 PubChem CID: 727052

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1F)NCC2=C(C=CC(=C2)Cl)O)F
• IUPAC Name: 4-chloro-2-[(2,5-difluoroanilino)methyl]phenol
• InChIKey: BXJBZLAEZGLKOV-UHFFFAOYSA-N
• INCHI: 1S/C13H10ClF2NO/c14-9-1-4-13(18)8(5-9)7-17-12-6-10(15)2-3-11(12)16/h1-6,17-18H,7H2
• Isómeros SMILES: C1=CC(=C(C=C1F)NCC2=C(C=CC(=C2)Cl)O)F
• PubChem CID: 727052
• Peso molecular: 269.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Phenylalkylamines P-chlorophenols Benzylamines Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl chlorides Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - 4-halophenol - 4-chlorophenol - Aniline or substituted anilines - Phenylalkylamine - Chlorobenzene - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl fluoride - Aryl chloride - Aryl halide - Secondary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 269.670 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 269.042 Da
• Monoisotopic Mass: 269.042 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 269.000
• 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