4-Fluoro-2-nitrophenyl trifluoromethanesulfonate - ≥95% , CAS No.722536-28-9

CAS: 722536-28-9 Cat. No.: F998463 Molecular Weight: 289.16 PubChem CID: 23087233

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
• IUPAC Name: (4-fluoro-2-nitrophenyl) trifluoromethanesulfonate
• InChIKey: IZQXVKTUCAMOGF-UHFFFAOYSA-N
• INCHI: 1S/C7H3F4NO5S/c8-4-1-2-6(5(3-4)12(13)14)17-18(15,16)7(9,10)11/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1F)[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
• PubChem CID: 23087233
• Molecular Weight: 289.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Trifluoromethanesulfonates Phenoxy compounds Nitroaromatic compounds Fluorobenzenes Sulfonic acid esters Aryl fluorides Organosulfonic acid esters Sulfonyls Methanesulfonates Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organofluorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Alkyl fluorides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Trifluoromethanesulfonate - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organic nitro compound - Trihalomethane - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organosulfur compound - Organohalogen compound - Halomethane - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 289.160 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 288.967 Da
• Monoisotopic Mass: 288.967 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 411.000
• 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