3-(2,4-Difluorophenoxy)-5-nitroaniline - ≥97% , CAS No.310451-78-6

CAS: 310451-78-6 Cat. No.: D1057900 Molecular Weight: 266.204 PubChem CID: 5154559

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)F)OC2=CC(=CC(=C2)[N+](=O)[O-])N
• IUPAC Name: 3-(2,4-difluorophenoxy)-5-nitroaniline
• InChIKey: GKLDSHJWEFVOCI-UHFFFAOYSA-N
• INCHI: 1S/C12H8F2N2O3/c13-7-1-2-12(11(14)3-7)19-10-5-8(15)4-9(6-10)16(17)18/h1-6H,15H2
• Isomeric SMILES: C1=CC(=C(C=C1F)F)OC2=CC(=CC(=C2)[N+](=O)[O-])N
• PubChem CID: 5154559
• Molecular Weight: 266.204

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 Nitrobenzenes Aniline and substituted anilines Phenoxy compounds Phenol ethers Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organic zwitterions Organofluorides Primary amines Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organofluoride - Organic nitrogen compound - Organohalogen compound - Amine - Hydrocarbon derivative - Organic salt - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - 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: 266.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 266.05 Da
• Monoisotopic Mass: 266.05 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 327.000
• 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