1-(4-Fluorophenoxy)-4-nitrobenzene , CAS No.2561-25-3

CAS: 2561-25-3 Cat. No.: N695896 Formule: C₁₂H₈FNO₃ Poids moléculaire: 233.19 PubChem CID: 142780

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Propriétés du produit

ALogP

3.9

Noms et identifiants

Sourires canoniques

C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)F

IUPAC Name

1-(4-fluorophenoxy)-4-nitrobenzene

InChIKey

QJTHFMCXPLYBAK-UHFFFAOYSA-N

INCHI

1S/C12H8FNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H

Isomères SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)F

PubChem CID

142780

Poids moléculaire

233.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Phenol ether - Phenoxy compound - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - 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 - Organic oxoazanium - Ether - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 233.190 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 233.049 Da
• Monoisotopic Mass: 233.049 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• 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