1,3-bis(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 97535
• Molecular Formular: C10H6F8O2
• Molecular Mass: 310.1406656
• Monoisotopic Mass: 310.02400519
• SMILES: O(c1cccc(c1)OC(F)(C(F)F)F)C(F)(C(F)F)F
• Canonical SMILES: FC(C(Oc1cccc(c1)OC(C(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10H6F8O2/c11-7(12)9(15,16)19-5-2-1-3-6(4-5)20-10(17,18)8(13)14/h1-4,7-8H
• InChIKey: BGSNJTVHTSPYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1,3-bis(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 1,3-Bis(1,1,2,2-tetrafluoroethoxy)benzene

Database IDs

• CAS Number: 3914-19-0
• MDL Number: MFCD00497882
• PubChem SID: 162084142
• PubChem CID: 77517

CALCULATED PROPERTIES

• Acid pKa: 18.510796
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2868524
• LogD (pH = 7.4): 4.2868524
• Log P: 4.2868524
• Molar Refractivity: 49.2354 cm^3
• Polarizability: 18.35416 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79°C/10mm
• Refractive Index: 1.3866

Safety Information

• Storage Warning: Irritant