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

• ChemBase ID: 98448
• Molecular Formular: C10H4F10O2
• Molecular Mass: 346.121592
• Monoisotopic Mass: 346.00516157
• SMILES: O(c1c(c(c(c(c1F)F)OCC(F)(F)F)F)F)CC(F)(F)F
• Canonical SMILES: FC(COc1c(F)c(F)c(c(c1F)F)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C10H4F10O2/c11-3-5(13)8(22-2-10(18,19)20)6(14)4(12)7(3)21-1-9(15,16)17/h1-2H2
• InChIKey: NCCSGSHEUXXWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3,6-bis(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3,6-bis(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1,4-Bis(2,2,2-trifluoroethoxy)tetrafluorobenzene

Database IDs

• CAS Number: 6715-31-7
• MDL Number: MFCD00236652
• PubChem SID: 162084874
• PubChem CID: 2782461

CALCULATED PROPERTIES

• Acid pKa: 19.55236
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1389036
• LogD (pH = 7.4): 4.1389036
• Log P: 4.1389036
• Molar Refractivity: 50.7502 cm^3
• Polarizability: 18.424175 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-69°C
• Boiling Point: 111-112°C/10mm

Safety Information

• Storage Warning: Irritant