[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 2-chloroacetate , CAS No.303148-55-2

CAS: 303148-55-2 Cat. No.: C948349 Molecular Weight: 291.06 PubChem CID: 2766767

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=C(C(=N1)C(F)(F)F)COC(=O)CCl)Cl
• IUPAC Name: [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 2-chloroacetate
• InChIKey: RXHSJVVKVFFSIN-UHFFFAOYSA-N
• INCHI: 1S/C8H7Cl2F3N2O2/c1-15-7(10)4(3-17-5(16)2-9)6(14-15)8(11,12)13/h2-3H2,1H3
• Isomeric SMILES: CN1C(=C(C(=N1)C(F)(F)F)COC(=O)CCl)Cl
• PubChem CID: 2766767
• Molecular Weight: 291.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: Pyrazoles Heteroaromatic compounds Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organofluoride - Organochloride - Alkyl fluoride - Hydrocarbon derivative - Alkyl chloride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional 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: 291.050 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 289.984 Da
• Monoisotopic Mass: 289.984 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• 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