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

• ChemBase ID: 97134
• Molecular Formular: C9H3F9O
• Molecular Mass: 298.1051488
• Monoisotopic Mass: 298.0040187
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)CC(C(F)F)(F)F
• Canonical SMILES: FC(C(COc1c(F)c(F)c(c(c1F)F)F)(F)F)F
• InChI: InChI=1S/C9H3F9O/c10-2-3(11)5(13)7(6(14)4(2)12)19-1-9(17,18)8(15)16/h8H,1H2
• InChIKey: YXQDEALNNYDUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-(2,2,3,3-tetrafluoropropoxy)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-(2,2,3,3-tetrafluoropropoxy)benzene
• Synonyms: Pentafluoro(2,2,3,3-tetrafluoropropoxy)benzene

Database IDs

• CAS Number: 89847-87-0
• PubChem SID: 162083747
• PubChem CID: 3759407

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6960628
• LogD (pH = 7.4): 3.6960628
• Log P: 3.6960628
• Molar Refractivity: 42.8316 cm^3
• Polarizability: 15.798388 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful