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14353-88-9 molecular structure
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(pentafluorophenyl)[(trifluoroacetyl)oxy]-λ3-iodanyl 2,2,2-trifluoroacetate

ChemBase ID: 98051
Molecular Formular: C10F11IO4
Molecular Mass: 519.9915052
Monoisotopic Mass: 519.8665669
SMILES and InChIs

SMILES:
[I](c1c(c(c(c(c1F)F)F)F)F)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)O[I](c1c(F)c(F)c(c(c1F)F)F)OC(=O)C(F)(F)F
InChI:
InChI=1S/C10F11IO4/c11-1-2(12)4(14)6(5(15)3(1)13)22(25-7(23)9(16,17)18)26-8(24)10(19,20)21
InChIKey:
OQWAXRPJEPTTSZ-UHFFFAOYSA-N

Cite this record

CBID:98051 http://www.chembase.cn/molecule-98051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(pentafluorophenyl)[(trifluoroacetyl)oxy]-λ3-iodanyl 2,2,2-trifluoroacetate
(pentafluorophenyl)[(trifluoroacetyl)oxy]-$l^{3}-iodanyl 2,2,2-trifluoroacetate
IUPAC Traditional name
(pentafluorophenyl)[(trifluoroacetyl)oxy]-λ3-iodanyl 2,2,2-trifluoroacetate
(pentafluorophenyl)[(trifluoroacetyl)oxy]-$l^{3}-iodanyl 2,2,2-trifluoroacetate
Synonyms
FPIFA
Iodopentafluorobenzene bis(trifluoroacetate)
[Bis(trifluoroacetoxy)iodo]pentafluorobenzene
[Bis(trifluoroacetoxy)]iodopentafluorobenzene 95%
[双(三氟乙酰基)碘]五氟苯
[双(三氟乙酰氧基)碘]五氟苯
CAS Number
14353-88-9
MDL Number
MFCD00191612
PubChem SID
24865239
162084517
PubChem CID
626316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 626316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.7189407  LogD (pH = 7.4) 5.7189407 
Log P 5.7189407  Molar Refractivity 65.9551 cm3
Polarizability 25.965528 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-119 °C(lit.) expand Show data source
120°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
22-26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Purity
97% expand Show data source
Linear Formula
(CF3CO2)2IC6F5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 404349 external link
Packaging
1 g in glass bottle
Application
Reactant or reagent for:
• Oxidation of organic iodides using oxone and trifluoroacetic acid1
• Base hydrolysis2
• Oxidative cross-coupling of arenes3
• Oxidation of phenolic compounds with organohypervalent iodine4
• Aziridination of alkenes5
• Oxidation of organic compounds6
• Oxidative fragmentation of α-amino acids or β-amino alcohols7
• Oxidative biaryl coupling of thiophenes8

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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