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Cas Database |
| Name |
[Bis(trifluoroacetoxy)iodo]benzene |
EINECS | 220-308-0 |
| CAS No. | 2712-78-9 | Density | 1.95g/cm3 |
| PSA | 52.60000 | LogP | 3.40360 |
| Solubility | insoluble in water | Melting Point |
121-125 °C(lit.) |
| Formula | C10H5F6IO4 | Boiling Point | 267.573oC at 760 mmHg |
| Molecular Weight | 430.042 | Flash Point | 115.624oC |
| Transport Information | N/A | Appearance | White to pale yellow crystalline powder |
| Safety | 26-36-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Iodine, phenylbis(trifluoroacetato-kO)- (9CI);BTIB;Bis(trifluoroacetoxy)iodobenzene;Iodobenzene bis(trifluoroacetate);PIFA;Phenyliodine bis(trifluoroacetate);Iodine,phenylbis(2,2,2-trifluoroacetato-kO)-; |
Article Data | 42 |
[Bis(trifluoroacetoxy)iodo]benzene Synthetic route
- 400-53-3
trimethylsilyl trifluoroacetate
- 536-80-1
iodosylbenzene
- 2712-78-9
bis-[(trifluoroacetoxy)iodo]benzene
| Conditions | Yield |
|---|---|
| In dichloromethane Ambient temperature; | 100% |
- 3240-34-4
[bis(acetoxy)iodo]benzene
- 76-05-1
trifluoroacetic acid
- 2712-78-9
bis-[(trifluoroacetoxy)iodo]benzene
| Conditions | Yield |
|---|---|
| at 20℃; for 1h; | 98% |
| at 55℃; for 1h; Inert atmosphere; | 82% |
| at 50 - 55℃; | 78.5% |
| Conditions | Yield |
|---|---|
| With Oxone In chloroform at 20℃; for 1.2h; | 97% |
| With Oxone In chloroform at 20℃; for 48h; Inert atmosphere; Cooling with ice; | 83% |
| Stage #1: iodobenzene With sodium hypochlorite pentahydrate; acetic acid In acetonitrile at 20℃; for 0.166667h; Stage #2: trifluoroacetic acid In chlorobenzene | 83% |
| Conditions | Yield |
|---|---|
| In dichloromethane at -40 - 20℃; for 8h; | 96% |
- 932-72-9
(Dichloroiodo)benzene
- 76-05-1
trifluoroacetic acid
- 2712-78-9
bis-[(trifluoroacetoxy)iodo]benzene
| Conditions | Yield |
|---|---|
| With mercury(II) oxide In chloroform for 0.25h; Ambient temperature; | 94% |
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid; trifluoroacetic anhydride at -40 - 0℃; for 3h; | 88% |
| Conditions | Yield |
|---|---|
| With sodium percarbonate In dichloromethane at 0 - 25℃; for 20h; | 87% |
| Conditions | Yield |
|---|---|
| at 20℃; Flow reactor; | 78% |
- 3240-34-4
[bis(acetoxy)iodo]benzene
- 407-25-0
trifluoroacetic anhydride
- 2712-78-9
bis-[(trifluoroacetoxy)iodo]benzene
| Conditions | Yield |
|---|---|
| With nitric acid; acetic anhydride In dichloromethane at -20℃; | 60% |
- 591-50-4
iodobenzene
- 407-25-0
trifluoroacetic anhydride
A
- 636-98-6
p-nitrobenzene iodide
B
- 118311-30-1
μ-oxo
C
- 2712-78-9
bis-[(trifluoroacetoxy)iodo]benzene
| Conditions | Yield |
|---|---|
| With nitric acid; acetic anhydride In dichloromethane at -20℃; for 0.666667h; | A n/a B 2.5% C 2 g |
| With nitric acid; acetic anhydride In dichloromethane at -20℃; for 0.666667h; Product distribution; variation of temperature, reagent, time; | A n/a B 2.5% C 2 g |
[Bis(trifluoroacetoxy)iodo]benzene Chemical Properties
Molecular Structure of [Bis(trifluoroacetoxy)iodo]benzene (CAS NO.2712-78-9):
.jpg)
IUPAC Name: [Phenyl-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]2,2,2-trifluoroacetate
Canonical SMILES: C1=CC=C(C=C1)I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChI: InChI=1S/C10H5F6IO4/c11-9(12,13)7(18)20-17(6-4-2-1-3-5-6)21-8(19)10(14,15)16/h1-5H
InChIKey: PEZNEXFPRSOYPL-UHFFFAOYSA-N
Molecular Weight: 430.039189 [g/mol]
Molecular Formula: C10H5F6IO4
XLogP3-AA: 5
H-Bond Donor: 0
H-Bond Acceptor: 10
EINECS: 220-308-0
Appearance: White to pale yellow crystalline powder
Melting Point: 121-125 °C(lit.)
storage temp.: Keep Cold
Water Solubility: insoluble
Sensitive: Moisture & Light Sensitive
[Bis(trifluoroacetoxy)iodo]benzene Safety Profile
Safety Information of [Bis(trifluoroacetoxy)iodo]benzene (CAS NO.2712-78-9):
Hazard Codes: 
Xi
Risk Statements: 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36-37/39
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37/39: Wear suitable gloves and eye/face protection
WGK Germany: 3
F: 4.10-8-9-21
F 4: Do not heat over 100 °C.
F 8: Photosensitive.
F 9: Keep under nitrogen.
F 21: Sensitive to humidity.
Hazard Note: Irritant/Keep Cold
[Bis(trifluoroacetoxy)iodo]benzene Specification
[Bis(trifluoroacetoxy)iodo]benzene (CAS NO.2712-78-9), its Synonyms are Iodine, phenylbis(trifluoroacetato-O)- ; Phenylbis(trifluoroacetato-O)iodine ; Bis(I,I-trifluoroacetoxy)iodobenzene ; BTI ; Phenyliodine(III)bis(trifluoroacetate) ; Benzene,[bis(trifluoroacetoxy)iodo]- (7CI,8CI) ; Iodine, phenylbis(trifluoroacetato-kO)- (9CI) .
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