4,4'-Oxybis[3-(trifluoromethyl)aniline] - ≥98% , CAS No.344-48-9

CAS: 344-48-9 Cat. No.: O404829 Molecular Weight: 336.24 EC Number: 878-814-8

GRADE & PURITY ≥98%

Synonyms

SCHEMBL436804 | 4,4'-Oxybis(3-(trifluoromethyl)aniline) | F87883 | 2,2'-Bis(trifluoromethyl)-4,4'- diaminodiphenyl ether (6FODA) | Benzenamine, 4,4'-oxybis[3-(trifluoromethyl)- | 4,4 inverted exclamation mark -Oxybis[3-(trifluoromethyl)aniline] | FT-07006

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL436804 | 4, 4'-Oxybis(3-(trifluoromethyl)aniline) | F87883 | 2, 2'-Bis(trifluoromethyl)-4, 4'- diaminodiphenyl ether (6FODA) | Benzenamine, 4, 4'-oxybis[3-(trifluoromethyl)- | 4, 4 inverted exclamation mark -Oxybis[3-(trifluoromethyl)aniline] | FT-07006

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200073
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200073
• Canonical Smiles: C1=CC(=C(C=C1N)C(F)(F)F)OC2=C(C=C(C=C2)N)C(F)(F)F
• IUPAC Name: 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline
• InChIKey: NKYXYJFTTIPZDE-UHFFFAOYSA-N
• INCHI: 1S/C14H10F6N2O/c15-13(16,17)9-5-7(21)1-3-11(9)23-12-4-2-8(22)6-10(12)14(18,19)20/h1-6H,21-22H2
• Isomeric SMILES: C1=CC(=C(C=C1N)C(F)(F)F)OC2=C(C=C(C=C2)N)C(F)(F)F
• Molecular Weight: 336.24
• Reaxy-Rn: 2782054
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2782054&ln=

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

• Sensitivity: Air Sensitive
• Melt Point(°C): 127 °C
• Molecular Weight: 336.230 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 336.07 Da
• Monoisotopic Mass: 336.07 Da
• Topological Polar Surface Area: 61.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 364.000
• 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