2,3,5,6-tetrafluorophenyl 2,2,2-trifluoroacetate

• ChemBase ID: 97303
• Molecular Formular: C8HF7O2
• Molecular Mass: 262.0811624
• Monoisotopic Mass: 261.98647681
• SMILES: O(c1c(c(cc(c1F)F)F)F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Oc1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C8HF7O2/c9-2-1-3(10)5(12)6(4(2)11)17-7(16)8(13,14)15/h1H
• InChIKey: OJLSSULCTKBVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluorophenyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: 2,3,5,6-tetrafluorophenyl 2,2,2-trifluoroacetate
• Synonyms: 2,3,5,6-Tetrafluorophenyl trifluoroacetate 98%

Database IDs

• CAS Number: 142685-25-4
• MDL Number: MFCD07784266
• PubChem SID: 162083913
• PubChem CID: 15334258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2836432
• LogD (pH = 7.4): 3.2836432
• Log P: 3.2836432
• Molar Refractivity: 39.0662 cm^3
• Polarizability: 14.268342 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive