3-(3-Chloro-4-fluorophenoxy)-5-nitroaniline - ≥97% , CAS No.861440-00-8

CAS: 861440-00-8 Cat. No.: C1035300 PubChem CID: 4913136

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1OC2=CC(=CC(=C2)[N+](=O)[O-])N)Cl)F
• IUPAC Name: 3-(3-chloro-4-fluorophenoxy)-5-nitroaniline
• InChIKey: OQKSGEFVSDQJGA-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClFN2O3/c13-11-6-9(1-2-12(11)14)19-10-4-7(15)3-8(5-10)16(17)18/h1-6H,15H2
• Isomeric SMILES: C1=CC(=C(C=C1OC2=CC(=CC(=C2)[N+](=O)[O-])N)Cl)F
• PubChem CID: 4913136

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 Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organochlorides Organofluorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Aniline or substituted anilines - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Aryl chloride - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Organic zwitterion - Organochloride - Organohalogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxide - Primary amine - Organic salt - 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: 282.650 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 282.021 Da
• Monoisotopic Mass: 282.021 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 329.000
• 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