7-Bromo-1，1，1-trifluoroheptan-2-one - ≥95% , CAS No.647831-24-1

CAS: 647831-24-1 Cat. No.: B769095 PubChem CID: 71378842

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(CCC(=O)C(F)(F)F)CCBr
• IUPAC Name: 7-bromo-1,1,1-trifluoroheptan-2-one
• InChIKey: MAIKVCCDZVUYAQ-UHFFFAOYSA-N
• INCHI: 1S/C7H10BrF3O/c8-5-3-1-2-4-6(12)7(9,10)11/h1-5H2
• Isomeric SMILES: C(CCC(=O)C(F)(F)F)CCBr
• Alternate CAS: 647831-24-1
• PubChem CID: 71378842

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-haloketones
• Alternative Parents: Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-haloketone - Organic oxide - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O 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

Chemical and Physical Properties

• Molecular Weight: 247.050 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 245.987 Da
• Monoisotopic Mass: 245.987 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 144.000
• 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