2-bromo-1-(4,4-difluorocyclohexyl)-ethanone - ≥97% , CAS No.1370601-11-8

CAS: 1370601-11-8 Cat. No.: B678665 EC Number: 853-448-1 PubChem CID: 81934305

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(CCC1C(=O)CBr)(F)F
• IUPAC Name: 2-bromo-1-(4,4-difluorocyclohexyl)ethanone
• InChIKey: KEDIVRGYXYQZEK-UHFFFAOYSA-N
• INCHI: 1S/C8H11BrF2O/c9-5-7(12)6-1-3-8(10,11)4-2-6/h6H,1-5H2
• Isomeric SMILES: C1CC(CCC1C(=O)CBr)(F)F
• Alternate CAS: 1370601-11-8
• PubChem CID: 81934305

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Cyclohexyl halides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Cyclohexyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexyl halides
• Alternative Parents: Alpha-haloketones Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexyl halide - Alpha-haloketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organobromide - Carbonyl group - Alkyl fluoride - Alkyl bromide - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexyl halides. These are organohalogen compounds containing a monocyclic cyclohexane moiety that is substituted at one or more positions by an halogen atom.
• 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: 241.070 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 239.996 Da
• Monoisotopic Mass: 239.996 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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