5-(1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione - ≥97% , CAS No.764667-64-3

CAS: 764667-64-3 Cat. No.: H590122 Molecular Weight: 316.23

GRADE & PURITY ≥97%

Synonyms

FT-0651554 | SY105520 | 5-1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene-2,2-dimethyl-1,3-dioxane-4,6-dione | 5-[1-HYDROXY-2-(2,4,5-TRIFLUOROPHENYL)ETHYLIDENE]-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE | 5-[1-Hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimet

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0651554 | SY105520 | 5-1-hydroxy-2-(2, 4, 5-trifluorophenyl)ethylidene-2, 2-dimethyl-1, 3-dioxane-4, 6-dione | 5-[1-HYDROXY-2-(2, 4, 5-TRIFLUOROPHENYL)ETHYLIDENE]-2, 2-DIMETHYL-1, 3-DIOXANE-4, 6-DIONE | 5-[1-Hydroxy-2-(2, 4, 5-trifluorophenyl)ethylidene]-2, 2-dimet

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(=C(CC2=CC(=C(C=C2F)F)F)O)C(=O)O1)C
• IUPAC Name: 5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• InChIKey: COUGIGFQGFTRPG-UHFFFAOYSA-N
• INCHI: 1S/C14H11F3O5/c1-14(2)21-12(19)11(13(20)22-14)10(18)4-6-3-8(16)9(17)5-7(6)15/h3,5,18H,4H2,1-2H3
• Isomeric SMILES: CC1(OC(=O)C(=C(CC2=CC(=C(C=C2F)F)F)O)C(=O)O1)C
• Molecular Weight: 316.23
• Reaxy-Rn: 9866157
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9866157&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Vinylogous acids Enoate esters Lactones Oxacyclic compounds Enols Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Ketal - Fluorobenzene - Meta-dioxane - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Enol - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 316.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 316.056 Da
• Monoisotopic Mass: 316.056 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 495.000
• 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