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

• ChemBase ID: 274121
• Molecular Formular: C6H3F3O2
• Molecular Mass: 164.0820296
• Monoisotopic Mass: 164.008514
• SMILES: C(=O)(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C6H3F3O2/c7-6(8,9)5(10)4-2-1-3-11-4/h1-3H
• InChIKey: MAZDPKNERLXXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(furan-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(furan-2-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(furan-2-yl)ethan-1-one; 2,2,2-TRIFLUORO-1-(2-FURANYL)-ETHANONE

Database IDs

• CAS Number: 18207-47-1
• MDL Number: MFCD07380746
• PubChem SID: 164330031
• PubChem CID: 140350

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7234687
• LogD (pH = 7.4): 1.7234687
• Log P: 1.7234687
• Molar Refractivity: 29.8619 cm^3
• Polarizability: 10.700306 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.316

Product Information

• Purity: 95%; 98%