2-Chloro-3-nitropyridin-4-ol - ≥98% , CAS No.629655-23-8

CAS: 629655-23-8 Cat. No.: C194291 Molecular Weight: 174.54 PubChem CID: 45789635

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528756784
• Canonical Smiles: C1=CNC(=C(C1=O)[N+](=O)[O-])Cl
• IUPAC Name: 2-chloro-3-nitro-1H-pyridin-4-one
• InChIKey: RGJVVCCIZKLJRL-UHFFFAOYSA-N
• INCHI: 1S/C5H3ClN2O3/c6-5-4(8(10)11)3(9)1-2-7-5/h1-2H,(H,7,9)
• Isomeric SMILES: C1=CNC(=C(C1=O)[N+](=O)[O-])Cl
• PubChem CID: 45789635
• Molecular Weight: 174.54

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: 2-halopyridines Dihydropyridines Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-halopyridine - Dihydropyridine - Aryl chloride - Aryl halide - Hydropyridine - Pyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Cyclic ketone - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic salt - 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: 174.540 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 173.983 Da
• Monoisotopic Mass: 173.983 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 276.000
• 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