1,3-bis[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzene

• ChemBase ID: 99215
• Molecular Formular: C12H6F12O2
• Molecular Mass: 410.1556784
• Monoisotopic Mass: 410.01761807
• SMILES: FC(C(C(F)(F)F)Oc1cc(ccc1)OC(C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)Oc1cccc(c1)OC(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C12H6F12O2/c13-9(14,15)7(10(16,17)18)25-5-2-1-3-6(4-5)26-8(11(19,20)21)12(22,23)24/h1-4,7-8H
• InChIKey: UHARMWKZVXCQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzene
• IUPAC Traditional name: 1,3-bis[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzene
• Synonyms: 1,x-Bis(2H-perfluoroisopropoxy)benzene

Database IDs

• PubChem SID: 162105250
• PubChem CID: 45933748

CALCULATED PROPERTIES

• Acid pKa: 12.740254
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.597822
• LogD (pH = 7.4): 5.5978203
• Log P: 5.597822
• Molar Refractivity: 60.1252 cm^3
• Polarizability: 22.067373 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.659

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC6746

Mixture of isomers, x=3,4