4-[3-(trifluoromethyl)phenoxy]aniline - ≥95% , CAS No.41605-31-6

CAS: 41605-31-6 Cat. No.: A700418 Molecular Weight: 253.224 EC Number: 844-314-3 PubChem CID: 2760750

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=C(C=C2)N)C(F)(F)F
• IUPAC Name: 4-[3-(trifluoromethyl)phenoxy]aniline
• InChIKey: VPVKXXRMSWUGHE-UHFFFAOYSA-N
• INCHI: 1S/C13H10F3NO/c14-13(15,16)9-2-1-3-12(8-9)18-11-6-4-10(17)5-7-11/h1-8H,17H2
• Isomeric SMILES: C1=CC(=CC(=C1)OC2=CC=C(C=C2)N)C(F)(F)F
• PubChem CID: 2760750
• Molecular Weight: 253.224

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 Trifluoromethylbenzenes Phenoxy compounds Phenol ethers Aniline and substituted anilines Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Trifluoromethylbenzene - Phenol ether - Aniline or substituted anilines - Phenoxy compound - Ether - Hydrocarbon derivative - Alkyl halide - Primary amine - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organopnictogen 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

Chemical and Physical Properties

• Molecular Weight: 253.220 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 253.071 Da
• Monoisotopic Mass: 253.071 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 261.000
• 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