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2314-97-8

Basic Information
CAS No.: 2314-97-8
Name: Methane, trifluoroiodo-
Article Data: 126
Cas Database
Molecular Structure:
Molecular Structure of 2314-97-8 (Methane, trifluoroiodo-)
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: IrritantXi,HarmfulXn
Risk Codes: 68
Safety: 36/37
Transport Information: UN 1956
PSA: 0.00000
LogP: 1.94120
Synthetic route
112425-78-2

S-(trifluoromethyl)diphenylsulfonium tetrafluoroborate

2314-97-8

iodotrifluoromethane

Conditions
ConditionsYield
With sodium iodide In acetonitrile for 0.25h; Heating;100%
2714-60-5

tetrakis(trifluoromethyl)diphosphine

2314-97-8

iodotrifluoromethane

Conditions
ConditionsYield
With iodine byproducts: phophorus iodide; 280°C (48 h);95%
421-83-0

trifluoromethane sulfonyl chloride

2314-97-8

iodotrifluoromethane

Conditions
ConditionsYield
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;
432-02-0

tris(trifluoromethyl)arsine

7553-56-2

iodine

A

2314-97-8

iodotrifluoromethane

B

353-91-3

trifluoromethyl-arsonous acid diiodide

C

359-55-7

iodo-bis-trifluoromethyl-arsine

D

7784-45-4

arsenic triiodide

Conditions
ConditionsYield
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
1514-87-0

metyhyl chlorodifluoroacetate

A

2314-97-8

iodotrifluoromethane

B

124-38-9

carbon dioxide

C

1184-76-5

difluorodiiodomethane

D

74-88-4

methyl iodide

Conditions
ConditionsYield
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
1514-87-0

metyhyl chlorodifluoroacetate

A

2314-97-8

iodotrifluoromethane

B

1184-76-5

difluorodiiodomethane

C

74-88-4

methyl iodide

Conditions
ConditionsYield
With potassium fluoride; copper(l) iodide; iodine In N,N-dimethyl-formamide at 120℃; for 3h;A 77%
B 10%
C n/a
354-34-7

trifluoroacetyl fluoride

2314-97-8

iodotrifluoromethane

Conditions
ConditionsYield
With lithium iodide at 180℃; for 7h;73%
354-34-7

trifluoroacetyl fluoride

A

2314-97-8

iodotrifluoromethane

B

354-36-9

trifluoroacetyl iodide

Conditions
ConditionsYield
With lithium iodide at 180℃; for 7h;A 73%
B 26%
683-98-7

methyl bromodifluoroacetate

A

2314-97-8

iodotrifluoromethane

B

74-88-4

methyl iodide

Conditions
ConditionsYield
With potassium fluoride; copper(l) iodide; iodine In N,N-dimethyl-formamide at 80℃; for 5h;A 70%
B n/a
75-46-7

trifluoromethan

2314-97-8

iodotrifluoromethane

Conditions
ConditionsYield
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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Specification

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.