5-(4-Fluorobenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione , CAS No.876405-68-4

CAS: 876405-68-4 Cat. No.: F1239943 PubChem CID: 86096352

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1(OC(=O)C(C(=O)O1)CC2=CC=C(C=C2)F)C
• IUPAC Name: 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: IZYWFUACSYOCGG-UHFFFAOYSA-N
• INCHI: 1S/C13H13FO4/c1-13(2)17-11(15)10(12(16)18-13)7-8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3
• Isómeros SMILES: CC1(OC(=O)C(C(=O)O1)CC2=CC=C(C=C2)F)C
• PubChem CID: 86096352

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Ketals Dicarboxylic acids and derivatives Aryl fluorides 1,3-dioxanes 1,3-dicarbonyl compounds Lactones Carboxylic acid esters Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Ketal - Fluorobenzene - Meta-dioxane - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

• Peso molecular: 252.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 252.08 Da
• Monoisotopic Mass: 252.08 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• 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