dipentafluorophenyl oxalate

• ChemBase ID: 94105
• Molecular Formular: C14F10O4
• Molecular Mass: 422.131432
• Monoisotopic Mass: 421.96369068
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)C(=O)Oc1c(c(c(c(c1F)F)F)F)F)F)F
• Canonical SMILES: O=C(C(=O)Oc1c(F)c(F)c(c(c1F)F)F)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14F10O4/c15-1-3(17)7(21)11(8(22)4(1)18)27-13(25)14(26)28-12-9(23)5(19)2(16)6(20)10(12)24
• InChIKey: YMTUYHWOWDFXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dipentafluorophenyl oxalate
• IUPAC Traditional name: dipentafluorophenyl oxalate
• Synonyms: Bis(pentafluorophenyl)oxalate 99%; Pentafluorophenyl oxalate; Bis(pentafluorophenyl) oxalate

Database IDs

• CAS Number: 16536-48-4
• MDL Number: MFCD00143774
• Beilstein Number: 2068395
• PubChem SID: 24890274; 162080760
• PubChem CID: 2736057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2376394
• LogD (pH = 7.4): 5.2376394
• Log P: 5.2376394
• Molar Refractivity: 65.696 cm^3
• Polarizability: 24.152885 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Suitability: suitable for chemiluminescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C14F10O4

DETAILS

Apollo Scientific Ltd - PC1235E

Chemiluminescence Reagent

Sigma Aldrich - 96189

Analysis Note
Chemiluminescence: Emission: 430 nm (reaction of TCPO with 9,10-Diphenylanthracene and H2O2)
Other Notes
Reagent for a sensitive detn. method of fluorescent compds. by peroxyoxalate ester chemiluminescence in HPLC and CE1,2