1-phenyl-2-(trifluoromethoxy)ethan-1-one

• ChemBase ID: 277194
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: C(OCC(=O)c1ccccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccccc1)COC(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c10-9(11,12)14-6-8(13)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: UIQNFNIICOIPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(trifluoromethoxy)ethan-1-one
• IUPAC Traditional name: 1-phenyl-2-(trifluoromethoxy)ethanone
• Synonyms: 1-phenyl-2-(trifluoromethoxy)ethan-1-one

Database IDs

• MDL Number: MFCD17976633
• PubChem SID: 164333104
• PubChem CID: 13765566

CALCULATED PROPERTIES

• Acid pKa: 16.752369
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9455547
• LogD (pH = 7.4): 2.9455547
• Log P: 2.9455547
• Molar Refractivity: 39.5213 cm^3
• Polarizability: 16.053186 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.21

Product Information

• Purity: 95%