[4,5-dichloro-6-oxo-1(6H)-pyridazinyl]methyl acetate , CAS No.97137-15-0

CAS: 97137-15-0 Cat. No.: D947042 Molecular Weight: 237.04 PubChem CID: 1480666

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)OCN1C(=O)C(=C(C=N1)Cl)Cl
• IUPAC Name: (4,5-dichloro-6-oxopyridazin-1-yl)methyl acetate
• InChIKey: PJGXIBOVZVUVBO-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl2N2O3/c1-4(12)14-3-11-7(13)6(9)5(8)2-10-11/h2H,3H2,1H3
• Isomeric SMILES: CC(=O)OCN1C(=O)C(=C(C=N1)Cl)Cl
• PubChem CID: 1480666
• Molecular Weight: 237.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridazinones
• Alternative Parents: Aryl chlorides Vinylogous halides Heteroaromatic compounds Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridazinone - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridazinones. These are compounds containing a pyridazine ring which bears a ketone.
• 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: 237.040 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 235.976 Da
• Monoisotopic Mass: 235.976 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 338.000
• 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