Pentafluorophenyl 3-(1-methyl-1H-pyrazol-3-yl)benzoate - ≥98% , CAS No.910037-11-5

CAS: 910037-11-5 Cat. No.: P982312 Molecular Weight: 368.26 PubChem CID: 24229633

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C=CC(=N1)C2=CC(=CC=C2)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-(1-methylpyrazol-3-yl)benzoate
• InChIKey: LGHVUZDAZTZCHC-UHFFFAOYSA-N
• INCHI: 1S/C17H9F5N2O2/c1-24-6-5-10(23-24)8-3-2-4-9(7-8)17(25)26-16-14(21)12(19)11(18)13(20)15(16)22/h2-7H,1H3
• Isomeric SMILES: CN1C=CC(=N1)C2=CC(=CC=C2)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
• PubChem CID: 24229633
• Molecular Weight: 368.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenylpyrazoles Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Fluorobenzenes Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Depside backbone - Phenylpyrazole - Phenol ester - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

• Melt Point(°C): 126-127
• Molecular Weight: 368.260 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 368.058 Da
• Monoisotopic Mass: 368.058 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 498.000
• 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