1-phenoxy-4-[1,1,2,2-tetrafluoro-2-(4-phenoxyphenyl)ethyl]benzene

• ChemBase ID: 94714
• Molecular Formular: C26H18F4O2
• Molecular Mass: 438.4135328
• Monoisotopic Mass: 438.1242927
• SMILES: FC(c1ccc(cc1)Oc1ccccc1)(C(c1ccc(cc1)Oc1ccccc1)(F)F)F
• Canonical SMILES: FC(C(c1ccc(cc1)Oc1ccccc1)(F)F)(c1ccc(cc1)Oc1ccccc1)F
• InChI: InChI=1S/C26H18F4O2/c27-25(28,19-11-15-23(16-12-19)31-21-7-3-1-4-8-21)26(29,30)20-13-17-24(18-14-20)32-22-9-5-2-6-10-22/h1-18H
• InChIKey: VCQCRHYEQAMPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-4-[1,1,2,2-tetrafluoro-2-(4-phenoxyphenyl)ethyl]benzene
• IUPAC Traditional name: 1-phenoxy-4-[1,1,2,2-tetrafluoro-2-(4-phenoxyphenyl)ethyl]benzene
• Synonyms: 1,2-Bis(4'-phenoxyphenyl)-1,1,2,2-tetrafluoroethane 98%

Database IDs

• CAS Number: 149963-10-0
• MDL Number: MFCD04972674
• PubChem SID: 162081368
• PubChem CID: 40427083

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.022331
• LogD (pH = 7.4): 8.022331
• Log P: 8.022331
• Molar Refractivity: 113.0118 cm^3
• Polarizability: 43.041462 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant