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

• ChemBase ID: 100475
• Molecular Formular: C12H7Cl3F6O3
• Molecular Mass: 419.5315992
• Monoisotopic Mass: 417.93649644
• SMILES: O(c1ccc(cc1C(=O)C(Cl)(Cl)Cl)OCC(F)(F)F)CC(F)(F)F
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C12H7Cl3F6O3/c13-12(14,15)9(22)7-3-6(23-4-10(16,17)18)1-2-8(7)24-5-11(19,20)21/h1-3H,4-5H2
• InChIKey: WLQMFVQUWGTSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,2,2-trichloroethan-1-one
• IUPAC Traditional name: 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,2,2-trichloroethanone
• Synonyms: 1,4-Bis(2,2,2-trifluoroethoxy)-2-(trichloroacetyl)benzene 97%

Database IDs

• CAS Number: 76784-42-4
• MDL Number: MFCD00053037
• PubChem SID: 162086314
• PubChem CID: 2736086

CALCULATED PROPERTIES

• Acid pKa: 19.557436
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.878132
• LogD (pH = 7.4): 4.878132
• Log P: 4.878132
• Molar Refractivity: 75.802 cm^3
• Polarizability: 27.984152 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C

Safety Information

• Storage Warning: Irritant