4-(2,4-Difluorophenoxy)-2-methylaniline - ≥97% , CAS No.946664-75-1

CAS: 946664-75-1 Cat. No.: D1254181 Fórmula: C₁₃H₁₁F₂NO Peso molecular: 235.23 PubChem CID: 26190358

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)F)N
• IUPAC Name: 4-(2,4-difluorophenoxy)-2-methylaniline
• InChIKey: DTDRZXJNMCVAEU-UHFFFAOYSA-N
• INCHI: 1S/C13H11F2NO/c1-8-6-10(3-4-12(8)16)17-13-5-2-9(14)7-11(13)15/h2-7H,16H2,1H3
• SMILES isoméricas: CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)F)F)N
• PubChem CID: 26190358
• Peso molecular: 235.23

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 Aniline and substituted anilines Aminotoluenes Fluorobenzenes Aryl fluorides Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Aminotoluene - Aniline or substituted anilines - Phenol ether - Toluene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Ether - Organofluoride - Organohalogen compound - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 235.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 235.081 Da
• Monoisotopic Mass: 235.081 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 252.000
• 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