1,2,4,5-tetrafluoro-3,6-dipentafluorophenoxybenzene

• ChemBase ID: 99183
• Molecular Formular: C18F14O2
• Molecular Mass: 514.1690448
• Monoisotopic Mass: 513.96747432
• SMILES: Fc1c(c(c(c(c1F)Oc1c(c(c(c(c1F)F)F)F)F)F)F)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(Oc2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)Oc1c(F)c(F)c(c(c1F)F)F)F
• InChI: InChI=1S/C18F14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28
• InChIKey: QUYRBEDFNGXEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrafluoro-3,6-dipentafluorophenoxybenzene
• IUPAC Traditional name: 1,2,4,5-tetrafluoro-3,6-dipentafluorophenoxybenzene
• Synonyms: Perfluoro-4-phenoxydiphenyl ether; Perfluoro(1,4-diphenoxybenzene)

Database IDs

• CAS Number: 6804-37-1
• PubChem SID: 162085474
• PubChem CID: 45075726

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.9716473
• LogD (pH = 7.4): 6.9716473
• Log P: 6.9716473
• Molar Refractivity: 81.5692 cm^3
• Polarizability: 29.218103 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 145-148°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant