3-(3-(Trifluoromethoxy)phenoxy)aniline - ≥95% , CAS No.263266-23-5

CAS: 263266-23-5 Cat. No.: T1033628 PubChem CID: 10880118

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)OC2=CC(=CC=C2)OC(F)(F)F)N
• IUPAC Name: 3-[3-(trifluoromethoxy)phenoxy]aniline
• InChIKey: FKRCEIZCVARCOD-UHFFFAOYSA-N
• INCHI: 1S/C13H10F3NO2/c14-13(15,16)19-12-6-2-5-11(8-12)18-10-4-1-3-9(17)7-10/h1-8H,17H2
• Isomeric SMILES: C1=CC(=CC(=C1)OC2=CC(=CC=C2)OC(F)(F)F)N
• Alternate CAS: 263266-23-5
• PubChem CID: 10880118

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Trihalomethanes Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Trihalomethane - Ether - Halomethane - Primary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Amine - Alkyl halide - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 269.220 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 269.066 Da
• Monoisotopic Mass: 269.066 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 286.000
• 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