[4,5-dichloro-6-oxo-1(6H)-pyridazinyl]methyl 3-(trifluoromethyl)benzenecarboxylate , CAS No.439107-90-1

CAS: 439107-90-1 Cat. No.: D1002082 Molecular Weight: 367.11 PubChem CID: 1474463

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)C(=O)OCN2C(=O)C(=C(C=N2)Cl)Cl
• IUPAC Name: (4,5-dichloro-6-oxopyridazin-1-yl)methyl 3-(trifluoromethyl)benzoate
• InChIKey: VIJKPGLSWADBGL-UHFFFAOYSA-N
• INCHI: 1S/C13H7Cl2F3N2O3/c14-9-5-19-20(11(21)10(9)15)6-23-12(22)7-2-1-3-8(4-7)13(16,17)18/h1-5H,6H2
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)OCN2C(=O)C(=C(C=N2)Cl)Cl
• PubChem CID: 1474463
• Molecular Weight: 367.11

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: Trifluoromethylbenzenes Benzoyl derivatives Pyridazinones Aryl chlorides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Trifluoromethylbenzene - Benzoyl - Pyridazinone - Aryl chloride - Aryl halide - Pyridazine - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen 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: 367.100 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 365.979 Da
• Monoisotopic Mass: 365.979 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 563.000
• 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