2-Chloro-3-fluoro-4-nitropyridine N-oxide - ≥95% , CAS No.101664-56-6

CAS: 101664-56-6 Cat. No.: C131839 Molecular Weight: 192.53 Beilstein Registry Number: 4429477 EC Number: 678-661-5

GRADE & PURITY ≥95%

Synonyms

101664-56-6|2-Chloro-3-fluoro-4-nitropyridine N-oxide|2-chloro-3-fluoro-4-nitropyridine 1-oxide|2-Chloro-3-fluoro-4-nitropyridine-n-oxide|Pyridine, 2-chloro-3-fluoro-4-nitro-, 1-oxide|2-chloro-3-fluoro-4-nitro-1-oxidopyridin-1-ium|2-CHLORO-3-FLUORO-4-NITR

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

101664-56-6 | 2-Chloro-3-fluoro-4-nitropyridine N-oxide | 2-chloro-3-fluoro-4-nitropyridine 1-oxide | 2-Chloro-3-fluoro-4-nitropyridine-n-oxide | Pyridine, 2-chloro-3-fluoro-4-nitro-, 1-oxide | 2-chloro-3-fluoro-4-nitro-1-oxidopyridin-1-ium | 2-CHLORO-3-FLUORO-4-NITR

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C[N+](=C(C(=C1[N+](=O)[O-])F)Cl)[O-]
• IUPAC Name: 2-chloro-3-fluoro-4-nitro-1-oxidopyridin-1-ium
• InChIKey: IQKSCEDCDQGAAO-UHFFFAOYSA-N
• INCHI: 1S/C5H2ClFN2O3/c6-5-4(7)3(9(11)12)1-2-8(5)10/h1-2H
• Isomeric SMILES: C1=C[N+](=C(C(=C1[N+](=O)[O-])F)Cl)[O-]
• Molecular Weight: 192.53
• Beilstein: 4429477
• Reaxy-Rn: 4429477
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4429477&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Polyhalopyridines 2-halopyridines Pyridinium derivatives Aryl chlorides Aryl fluorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organic oxides Organofluorides Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl fluoride - Aryl halide - Pyridine - Pyridinium - Heteroaromatic compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organonitrogen compound - Organofluoride - Organochloride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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: 192.530 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 191.974 Da
• Monoisotopic Mass: 191.974 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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