4-(2,4-Dichlorophenoxy)-3-fluoroaniline - ≥95% , CAS No.1039334-55-8

CAS: 1039334-55-8 Cat. No.: D967312 Formule: C₁₂H₈NOFCl₂ Poids moléculaire: 272.1 Numéro CE: 154-767-2 PubChem CID: 28972714

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1N)F)OC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 4-(2,4-dichlorophenoxy)-3-fluoroaniline
• InChIKey: ATSXMWISGAYPBK-UHFFFAOYSA-N
• INCHI: 1S/C12H8Cl2FNO/c13-7-1-3-11(9(14)5-7)17-12-4-2-8(16)6-10(12)15/h1-6H,16H2
• Isomères SMILES: C1=CC(=C(C=C1N)F)OC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 28972714
• Poids moléculaire: 272.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Dichlorobenzenes Aniline and substituted anilines Fluorobenzenes Aryl fluorides Aryl chlorides Primary amines Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - 1,3-dichlorobenzene - Phenol ether - Aniline or substituted anilines - Phenoxy compound - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl chloride - Aryl halide - Ether - Organohalogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Propriétés chimiques et physiques

• Poids moléculaire: 272.100 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 270.997 Da
• Monoisotopic Mass: 270.997 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 257.000
• 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