pentafluorophenyl benzoate

• ChemBase ID: 153831
• Molecular Formular: C13H5F5O2
• Molecular Mass: 288.169616
• Monoisotopic Mass: 288.0209705
• SMILES: c1ccc(cc1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccccc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H
• InChIKey: WZPWTXZSQHIABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl benzoate
• IUPAC Traditional name: pentafluorophenyl benzoate
• Synonyms: Benzoic acid pentafluorophenyl ester; BzOPfp; Pentafluorophenyl benzoate; Benzoesäure-pentafluorphenylester

Database IDs

• MDL Number: MFCD00483755
• Beilstein Number: 2299215
• PubChem SID: 162247970
• PubChem CID: 11011649

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.348191
• LogD (pH = 7.4): 4.348191
• Log P: 4.348191
• Molar Refractivity: 58.9429 cm^3
• Polarizability: 21.39894 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Linear Formula: C6H5CO2C6F5

DETAILS

Sigma Aldrich - 0711500

Application
Active ester for the selective benzoylation of amino groups1
Other Notes
Currently available only in Europe.