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| CAS No.: | 2314-97-8 |
|---|---|
| Name: | Trifluoromethyl iodide |
| Molecular Structure: | |
|
|
|
| Formula: | CF3I |
| Molecular Weight: | 195.911 |
| Synonyms: | Freon 13I1;Iodotrifluoromethane;Monoiodotrifluoromethane;Perfluoromethyl iodide;Trifluoroiodomethane; |
| EINECS: | 219-014-5 |
| Density: | 2.44 g/cm3 |
| Melting Point: | <?78°C(lit.) |
| Boiling Point: | -21.111 °C at 760 mmHg |
| Flash Point: | -26.936 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | colourless gas |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 68 |
| Safety: | 36/37 |
| Transport Information: | UN 1956 |
| PSA: | 0.00000 |
| LogP: | 1.94120 |
S-(trifluoromethyl)diphenylsulfonium tetrafluoroborate
iodotrifluoromethane
| Conditions | Yield |
|---|---|
| With sodium iodide In acetonitrile for 0.25h; Heating; | 100% |
| Conditions | Yield |
|---|---|
| With iodine byproducts: phophorus iodide; 280°C (48 h); | 95% |
| Conditions | Yield |
|---|---|
| With sodium iodide In acetonitrile at 70℃; for 2h; Inert atmosphere; | 86% |
| With dihydrogen peroxide; iodine monofluoride; bis(acetylacetonate)oxovanadium In water Product distribution / selectivity; Heating / reflux; | 15% |
| With iodine monofluoride; palladium on activated carbon; copper on carbon; platinum on activated charcoal at 250 - 550℃; Product distribution / selectivity; Vapor phase; |
tris(trifluoromethyl)arsine
iodine
A
iodotrifluoromethane
B
trifluoromethyl-arsonous acid diiodide
C
iodo-bis-trifluoromethyl-arsine
D
arsenic triiodide
| Conditions | Yield |
|---|---|
| 100°C, 48 h; at high temp. more AsI3 and CF3I; | A 80% B 5% C 8% D n/a |
| 100°C, 48 h; at high temp. more AsI3 and CF3I; | A 80% B 5% C 8% D n/a |
metyhyl chlorodifluoroacetate
A
iodotrifluoromethane
B
carbon dioxide
C
difluorodiiodomethane
D
methyl iodide
| Conditions | Yield |
|---|---|
| With potassium fluoride; copper(l) iodide; iodine In N,N-dimethyl-formamide at 120℃; for 3h; Mechanism; other bromodifluoroacetate deriv.; var. temp. and times of reaction; | A 77% B n/a C 10% D n/a |
metyhyl chlorodifluoroacetate
A
iodotrifluoromethane
B
difluorodiiodomethane
C
methyl iodide
| Conditions | Yield |
|---|---|
| With potassium fluoride; copper(l) iodide; iodine In N,N-dimethyl-formamide at 120℃; for 3h; | A 77% B 10% C n/a |
| Conditions | Yield |
|---|---|
| With lithium iodide at 180℃; for 7h; | 73% |
| Conditions | Yield |
|---|---|
| With lithium iodide at 180℃; for 7h; | A 73% B 26% |
| Conditions | Yield |
|---|---|
| With potassium fluoride; copper(l) iodide; iodine In N,N-dimethyl-formamide at 80℃; for 5h; | A 70% B n/a |
| Conditions | Yield |
|---|---|
| With hydrogen iodide; oxygen at 500℃; Product distribution / selectivity; | 67% |
| With oxygen; iodine monofluoride at 550℃; Product distribution / selectivity; | 40% |
| With iodine monofluoride at 550℃; Product distribution / selectivity; | 40% |
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The Trifluoromethyl iodide, with the CAS registry number 2314-97-8 and EINECS registry number 219-014-5, has the systematic name of trifluoro(iodo)methane. And the molecular formula of this chemical is CF3I. It is a kind of colourless gas, and very stable in normal condition.
The physical properties of Trifluoromethyl iodide are as following: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.93; (6)ACD/BCF (pH 7.4): 29.93; (7)ACD/KOC (pH 5.5): 396.47; (8)ACD/KOC (pH 7.4): 396.47; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 20.1 cm3; (15)Molar Volume: 80.2 cm3; (16)Polarizability: 7.97×10-24cm3; (17)Surface Tension: 19.9 dyne/cm; (18)Density: 2.44 g/cm3; (19)Enthalpy of Vaporization: 22.18 kJ/mol; (20)Boiling Point: °C at 760 mmHg; (21)Vapour Pressure: 3650 mmHg at 25°C.
Preparation and uses of Trifluoromethyl iodide: It can be prepared by heating the silver salt of trifluoroacetic acid (TFA) and iodine. And it is a important reagent to take the triflouro to the molecule. It can react with organometallic compounds and ethylenic linkage compounds.
You should be cautious while dealing with this chemical. It may cause irreversible effects. Therefore, you had betterwear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)I
(2)InChI: InChI=1/CF3I/c2-1(3,4)5
(3)InChIKey: VPAYJEUHKVESSD-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LCLo | inhalation | 1pph/4H (10000ppm) | Fundamental and Applied Toxicology. Vol. 35, Pg. 64, 1997. |
