2,3-dimethylphenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate , CAS No.320423-22-1

CAS: 320423-22-1 Cat. No.: D956134 Molecular Weight: 298.26 PubChem CID: 1489947

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)OC(=O)C2=CN(N=C2C(F)(F)F)C)C
• IUPAC Name: (2,3-dimethylphenyl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
• InChIKey: YHQUJOJKXDJUIK-UHFFFAOYSA-N
• INCHI: 1S/C14H13F3N2O2/c1-8-5-4-6-11(9(8)2)21-13(20)10-7-19(3)18-12(10)14(15,16)17/h4-7H,1-3H3
• Isomeric SMILES: CC1=C(C(=CC=C1)OC(=O)C2=CN(N=C2C(F)(F)F)C)C
• PubChem CID: 1489947
• Molecular Weight: 298.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: o-Xylenes Pyrazole carboxylic acids and derivatives Phenoxy compounds Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Pyrazole-4-carboxylic acid or derivatives - O-xylene - Xylene - Monocyclic benzene moiety - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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: 298.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 298.093 Da
• Monoisotopic Mass: 298.093 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 389.000
• 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