4-Chloro-2-{[4-(trifluoromethoxy)anilino]methyl}benzenol , CAS No.720667-84-5

CAS: 720667-84-5 Cat. No.: C955581 Peso molecular: 317.69 Número EC: 132-639-7 PubChem CID: 676239

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NCC2=C(C=CC(=C2)Cl)O)OC(F)(F)F
• IUPAC Name: 4-chloro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
• InChIKey: OKVLONMRYYKLMP-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClF3NO2/c15-10-1-6-13(20)9(7-10)8-19-11-2-4-12(5-3-11)21-14(16,17)18/h1-7,19-20H,8H2
• Isómeros SMILES: C1=CC(=CC=C1NCC2=C(C=CC(=C2)Cl)O)OC(F)(F)F
• PubChem CID: 676239
• Peso molecular: 317.69

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: Aniline and substituted anilines Benzylamines P-chlorophenols Phenol ethers Phenoxy compounds Phenylalkylamines 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Secondary alkylarylamines Aryl chlorides Trihalomethanes Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - Phenoxy compound - 4-halophenol - 4-chlorophenol - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Chlorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl halide - Aryl chloride - Trihalomethane - Secondary amine - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Halomethane - 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: 317.690 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 317.043 Da
• Monoisotopic Mass: 317.043 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 322.000
• 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