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2-chloro-5-fluoro-4-nitropyridine 1-oxide - ≥97%, high purity , CAS No.405230-80-0
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
2-chloro-5-fluoro-4-nitro-1-oxidopyridin-1-ium
INCHI
InChI=1S/C5H2ClFN2O3/c6-5-1-4(9(11)12)3(7)2-8(5)10/h1-2H
InChIKey
MEGKAPYCJRCDAE-UHFFFAOYSA-N
Smiles
C1=C(C(=C[N+](=C1Cl)[O-])F)[N+](=O)[O-]
Isomeric SMILES
C1=C(C(=C[N+](=C1Cl)[O-])F)[N+](=O)[O-]
PubChem CID
22284022
Molecular Weight
192.53
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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