1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethan-1-one

• ChemBase ID: 95171
• Molecular Formular: C12H10F6O3
• Molecular Mass: 316.1964192
• Monoisotopic Mass: 316.0534135
• SMILES: O(c1ccc(c(c1)C(=O)C)OCC(F)(F)F)CC(F)(F)F
• Canonical SMILES: CC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C12H10F6O3/c1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18/h2-4H,5-6H2,1H3
• InChIKey: CUKRFIGOPWVJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone
• Synonyms: 2',5'-Bis(2,2,2-trifluoroethoxy)acetophenone 95%

Database IDs

• CAS Number: 76784-40-2
• MDL Number: MFCD00042271
• PubChem SID: 162081821
• PubChem CID: 2736073

CALCULATED PROPERTIES

• Acid pKa: 15.443864
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1257434
• LogD (pH = 7.4): 3.1257434
• Log P: 3.1257434
• Molar Refractivity: 60.2874 cm^3
• Polarizability: 22.01446 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91°C

Safety Information

• Storage Warning: Irritant