1,2,4,5-tetrafluoro-3,6-bis(2,2,3,3-tetrafluoropropoxy)benzene

• ChemBase ID: 98212
• Molecular Formular: C12H6F12O2
• Molecular Mass: 410.1556784
• Monoisotopic Mass: 410.01761807
• SMILES: O(c1c(c(c(c(c1F)F)OCC(C(F)F)(F)F)F)F)CC(C(F)F)(F)F
• Canonical SMILES: FC(C(COc1c(F)c(F)c(c(c1F)F)OCC(C(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12H6F12O2/c13-3-5(15)8(26-2-12(23,24)10(19)20)6(16)4(14)7(3)25-1-11(21,22)9(17)18/h9-10H,1-2H2
• InChIKey: KODPYAMOXMFQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3,6-bis(2,2,3,3-tetrafluoropropoxy)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3,6-bis(2,2,3,3-tetrafluoropropoxy)benzene
• Synonyms: Tetrafluoro-1,4-bis(2,2,3,3-tetrafluoropropoxy)benzene 97%

Database IDs

• CAS Number: 89847-88-1
• MDL Number: MFCD00155921
• PubChem SID: 162084664
• PubChem CID: 2776606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.562668
• LogD (pH = 7.4): 4.562668
• Log P: 4.562668
• Molar Refractivity: 58.3068 cm^3
• Polarizability: 21.940256 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-128°C/12mm

Safety Information

• Storage Warning: Irritant