2,2,2-trifluoro-1-(naphthalen-1-yl)ethan-1-one

• ChemBase ID: 813469
• Molecular Formular: C12H7F3O
• Molecular Mass: 224.1785896
• Monoisotopic Mass: 224.0448995
• SMILES: C(=O)(C(F)(F)F)c1c2ccccc2ccc1
• Canonical SMILES: O=C(C(F)(F)F)c1cccc2c1cccc2
• InChI: InChI=1S/C12H7F3O/c13-12(14,15)11(16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
• InChIKey: VQCWOGKZDGCRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(naphthalen-1-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(naphthalen-1-yl)ethanone
• Synonyms: 1-NAPHTHYL TRIFLUOROMETHYL KETONE

Database IDs

• CAS Number: 6500-37-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6526988
• LogD (pH = 7.4): 3.6526988
• Log P: 3.6526988
• Molar Refractivity: 53.9212 cm^3
• Polarizability: 20.710339 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%