1,4-bis(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 95172
• Molecular Formular: C10H8F6O2
• Molecular Mass: 274.1597392
• Monoisotopic Mass: 274.04284882
• SMILES: O(c1ccc(cc1)OCC(F)(F)F)CC(F)(F)F
• Canonical SMILES: FC(COc1ccc(cc1)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C10H8F6O2/c11-9(12,13)5-17-7-1-2-8(4-3-7)18-6-10(14,15)16/h1-4H,5-6H2
• InChIKey: ZHUBFESHPMGIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1,4-bis(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1,4-Bis(2,2,2-trifluoroethoxy)benzene 97%; 1,4-Bis(2,2,2-trifluoroethoxy)benzene; 1,4-Bis(2,2,2-trifluoroethoxy)benzene; 1,4-双(2,2,2-三氟乙氧基)苯

Database IDs

• CAS Number: 66300-61-6
• EC Number: 266-304-2
• MDL Number: MFCD00042272
• Beilstein Number: 4464913
• PubChem SID: 162081822
• PubChem CID: 737156

CALCULATED PROPERTIES

• Acid pKa: 19.557745
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5680957
• LogD (pH = 7.4): 3.5680957
• Log P: 3.5680957
• Molar Refractivity: 49.8846 cm^3
• Polarizability: 18.289318 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C; 75-77°C

Safety Information

• Storage Warning: Harmful
• TSCA Listed: 否

Product Information

• Purity: 97%