2-(Trifluoroacetyl)Cyclopentanone

CAS: 361-73-9

Ref. 3D-FT80848

Información del producto

• Nombre: 2-(Trifluoroacetyl)Cyclopentanone
• Sinónimos: 2-(2,2,2-Trifluoroacetyl)cyclopentan-1-one, 2-(2,2,2-Trifluoroacetyl)cyclopentanone, 2-(Trifluoroacetyl)cyclopentan-1-one, 2-(Trifluoroacetyl)cyclopentanone, Cyclopentanone, 2-(trifluoroacetyl)-, Cyclopentanone,2-(trifluoroacetyl)- (7CI,8CI,9CI)

Descripción

2-Trifluoroacetylcyclopentanone is a tautomer of 2-(trifluoroacetyl)cyclohexanone. The compound has been optimized for molecular modeling and the geometry, stability and charge distribution have been calculated. The intramolecular hydrogen bond is formed by the hydrogen atom of the hydroxyl group in the cyclopentane ring and the oxygen atom in the phenyl ring. The exocyclic hydrogen bond is formed by the hydrogen atom of an ethoxy group in one molecule and the oxygen atom in another molecule. This compound is found to be stable with a calculated heat of formation of -393.7 kJ/mol at 298 K and 0 bar pressure.

• Marca: Biosynth

Propiedades químicas

• Peso molecular: 180.12 g/mol
• Fórmula: C₇H₇F₃O₂
• Pureza: Min. 95%
• InChI: InChI=1S/C7H7F3O2/c8-7(9,10)6(12)4-2-1-3-5(4)11/h4H,1-3H2
• Clave InChI: InChIKey=UWMPYUXPRBDDNF-UHFFFAOYSA-N
• SMILES: O=C1CCCC1C(=O)C(F)(F)F