1-bromo-2,3,5,6-tetrafluoro-4-pentafluorophenoxybenzene

• ChemBase ID: 99149
• Molecular Formular: C12BrF9O
• Molecular Mass: 411.0174288
• Monoisotopic Mass: 409.8988806
• SMILES: O(c1c(c(c(c(c1F)F)Br)F)F)c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(Oc2c(F)c(F)c(c(c2F)F)Br)c(c(c1F)F)F
• InChI: InChI=1S/C12BrF9O/c13-1-2(14)7(19)11(8(20)3(1)15)23-12-9(21)5(17)4(16)6(18)10(12)22
• InChIKey: UHIGTBMVQHTRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3,5,6-tetrafluoro-4-pentafluorophenoxybenzene
• IUPAC Traditional name: 1-bromo-2,3,5,6-tetrafluoro-4-pentafluorophenoxybenzene
• Synonyms: 1-Bromo-4-(pentafluorophenoxy)-2,3,5,6-tetrafluorobenzene; 4-Bromo-2,2',3,3',4',5,5',6,6'-nonafluorodiphenyl ether; 4-Bromoperfluorodiphenyl ether

Database IDs

• CAS Number: 14055-44-8
• PubChem SID: 162085441
• PubChem CID: 297558

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.526603
• LogD (pH = 7.4): 5.526603
• Log P: 5.526603
• Molar Refractivity: 61.8692 cm^3
• Polarizability: 22.69972 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant