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3-Chloro-4-nitropyridine 1-oxide - 98%, high purity , CAS No.76439-45-7
Basic Description
Synonyms
3-Chloro-4-nitropyridine 1-oxide | AF-807/00321041 | 3-Chloro-4-nitropyridine-N-oxide | DTXSID00344830 | J-512250 | 3-chloro-4-nitro-1-oxidopyridin-1-ium | PB25999 | MBHLTDWOVIYXEW-UHFFFAOYSA-N | 3-CHLORO-4-NITROPYRIDINE N-OXIDE | FT-0730018 | SCHEMBL3059
Specifications & Purity
≥98%
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
Pyridinium derivatives Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Nitroaromatic compound - Aryl chloride - Aryl halide - Pyridine - Pyridinium - Heteroaromatic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - 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
Pubchem Sid
504759459
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759459
IUPAC Name
3-chloro-4-nitro-1-oxidopyridin-1-ium
INCHI
InChI=1S/C5H3ClN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChIKey
MBHLTDWOVIYXEW-UHFFFAOYSA-N
Smiles
C1=C[N+](=CC(=C1[N+](=O)[O-])Cl)[O-]
Isomeric SMILES
C1=C[N+](=CC(=C1[N+](=O)[O-])Cl)[O-]
Molecular Weight
174.54
Reaxy-Rn
1426560
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1426560&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
174.540 g/mol
XLogP3
0.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
173.983 Da
Monoisotopic Mass
173.983 Da
Topological Polar Surface Area
71.300 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
160.000
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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E2320164