2-(4-Chlorophenoxy)-1，3-Difluoro-5-Nitrobenzene - ≥97% , CAS No.549547-32-2

CAS: 549547-32-2 Cat. No.: D732924 Molecular Weight: 285.64 PubChem CID: 46941596

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OC2=C(C=C(C=C2F)[N+](=O)[O-])F)Cl
• IUPAC Name: 2-(4-chlorophenoxy)-1,3-difluoro-5-nitrobenzene
• InChIKey: BFNHXLOKPAWFPH-UHFFFAOYSA-N
• INCHI: 1S/C12H6ClF2NO3/c13-7-1-3-9(4-2-7)19-12-10(14)5-8(16(17)18)6-11(12)15/h1-6H
• Isomeric SMILES: C1=CC(=CC=C1OC2=C(C=C(C=C2F)[N+](=O)[O-])F)Cl
• PubChem CID: 46941596
• Molecular Weight: 285.64

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 Phenoxy compounds Phenol ethers Nitroaromatic compounds Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Hydrocarbon derivatives Organic zwitterions Organochlorides Organofluorides Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl fluoride - Aryl chloride - Aryl halide - 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 nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen 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: 285.630 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 285 Da
• Monoisotopic Mass: 285 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 309.000
• 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