dipentafluorophenyl carbonate

• ChemBase ID: 8286
• Molecular Formular: C13F10O3
• Molecular Mass: 394.121332
• Monoisotopic Mass: 393.96877606
• SMILES: C(=O)(Oc1c(c(c(c(c1F)F)F)F)F)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(Oc1c(F)c(F)c(c(c1F)F)F)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13F10O3/c14-1-3(16)7(20)11(8(21)4(1)17)25-13(24)26-12-9(22)5(18)2(15)6(19)10(12)23
• InChIKey: IOVVFSGCNWQFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dipentafluorophenyl carbonate
• IUPAC Traditional name: dipentafluorophenyl carbonate
• Synonyms: Pentafluorophenyl carbonate; Bis(pentafluorophenyl) carbonate; Bis(pentafluorophenyl) carbonate; Bis(perfluorophenyl) carbonate 97%; Bis(pentafluorophenyl)carbonate; 五氟苯基碳酸酯; 双(五氟苯基)碳酸酯

Database IDs

• CAS Number: 59483-84-0
• MDL Number: MFCD00368353
• Beilstein Number: 2029727
• PubChem SID: 160971593; 24878273; 24887092
• PubChem CID: 2734833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2847757
• LogD (pH = 7.4): 5.2847757
• Log P: 5.2847757
• Molar Refractivity: 60.7556 cm^3
• Polarizability: 22.17267 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 47-50 °C; 47-50 °C(lit.); 48-50°C; 49-51°C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: (C6F5O)2CO

DETAILS

Sigma Aldrich - 539899

Packaging
5 g in glass bottle

Sigma Aldrich - 76957

Other Notes
Reagent for the synthesis of oligonucleotides and for preparing pentafluorophenyl esters from acids1