[4,5-dichloro-6-oxo-1(6H)-pyridazinyl]methyl 4-methylbenzenecarboxylate , CAS No.178211-04-6

CAS: 178211-04-6 Cat. No.: D1005080 Molecular Weight: 313.14 PubChem CID: 1474465

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)OCN2C(=O)C(=C(C=N2)Cl)Cl
• IUPAC Name: (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-methylbenzoate
• InChIKey: FLFFUOCCWRXKSU-UHFFFAOYSA-N
• INCHI: 1S/C13H10Cl2N2O3/c1-8-2-4-9(5-3-8)13(19)20-7-17-12(18)11(15)10(14)6-16-17/h2-6H,7H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)OCN2C(=O)C(=C(C=N2)Cl)Cl
• PubChem CID: 1474465
• Molecular Weight: 313.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Toluenes Pyridazinones Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Toluene - Pyridazinone - Aryl chloride - Aryl halide - Pyridazine - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 313.130 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 312.007 Da
• Monoisotopic Mass: 312.007 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 468.000
• 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