1-(2H-1,3-Benzodioxol-5-yl)-4,4,4-trifluorobutane-1,3-dione - ≥95% , CAS No.306935-39-7

CAS: 306935-39-7 Cat. No.: H1071395 Peso molecular: 260.17 PubChem CID: 2775368

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: C1OC2=C(O1)C=C(C=C2)C(=O)CC(=O)C(F)(F)F
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4,4,4-trifluorobutane-1,3-dione
• InChIKey: FDLJUCOQPAGQNY-UHFFFAOYSA-N
• INCHI: 1S/C11H7F3O4/c12-11(13,14)10(16)4-7(15)6-1-2-8-9(3-6)18-5-17-8/h1-3H,4-5H2
• Isómeros SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CC(=O)C(F)(F)F
• PubChem CID: 2775368
• Peso molecular: 260.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Butyrophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butyrophenones
• Alternative Parents: Benzodioxoles Aryl alkyl ketones Beta-diketones Alpha-haloketones Oxacyclic compounds Acetals Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Butyrophenone - Benzodioxole - Aryl ketone - Aryl alkyl ketone - 1,3-diketone - 1,3-dicarbonyl compound - Alpha-haloketone - Ketone - Acetal - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 104-108
• Peso molecular: 260.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 260.03 Da
• Monoisotopic Mass: 260.03 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 353.000
• 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