Pentafluorophenyl pyrimidine-5-carboxylate - ≥95% , CAS No.921938-48-9

CAS: 921938-48-9 Cat. No.: P1014622 Peso molecular: 290.15 PubChem CID: 24229455

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=NC=N1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) pyrimidine-5-carboxylate
• InChIKey: TZPLYNSLIVPKAH-UHFFFAOYSA-N
• INCHI: 1S/C11H3F5N2O2/c12-5-6(13)8(15)10(9(16)7(5)14)20-11(19)4-1-17-3-18-2-4/h1-3H
• Isómeros SMILES: C1=C(C=NC=N1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• PubChem CID: 24229455
• Peso molecular: 290.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Pyrimidinecarboxylic acids Phenoxy compounds 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: Phenol ester - Pyrimidine-5-carboxylic acid - Pyrimidine-5-carboxylic acid or derivatives - Phenoxy compound - Fluorobenzene - Halobenzene - Pyrimidine - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 121-123.5
• Peso molecular: 290.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 290.011 Da
• Monoisotopic Mass: 290.011 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 340.000
• 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