4,4,4-Trifluoro-1-(1-naphthyl)butane-1,3-dione - ≥97% , CAS No.7639-68-1

CAS: 7639-68-1 Cat. No.: T1064877 Molecular Weight: 266.219 PubChem CID: 2771474

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2C(=O)CC(=O)C(F)(F)F
• IUPAC Name: 4,4,4-trifluoro-1-naphthalen-1-ylbutane-1,3-dione
• InChIKey: UYQMAGRFYJIJOQ-UHFFFAOYSA-N
• INCHI: 1S/C14H9F3O2/c15-14(16,17)13(19)8-12(18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2C(=O)CC(=O)C(F)(F)F
• PubChem CID: 2771474
• Molecular Weight: 266.219

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Butyrophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butyrophenones
• Alternative Parents: Naphthalenes Aryl alkyl ketones Beta-diketones Alpha-haloketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Butyrophenone - Naphthalene - Aryl alkyl ketone - Aryl ketone - 1,3-diketone - 1,3-dicarbonyl compound - Alpha-haloketone - Ketone - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
• 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: 266.210 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 266.055 Da
• Monoisotopic Mass: 266.055 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 362.000
• 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