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Trifluoroiodomethane

HCID 16843
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Grundinformationen

CAS
2314-97-8
Standard-SMILES
FC(F)(F)I
InChIKey
VPAYJEUHKVESSD-UHFFFAOYSA-N
Summenformel
CF3I
Durchschnittliche Molmasse
195,91 g/mol
Monoisotopische Masse
195,89968

Namen und Bezeichner

Bevorzugter Name
Trifluoroiodomethane
IUPAC
trifluoro(iodo)methane
Englischer Name
Trifluoromethyl iodide
Summenformel
CF3I
Molmasse
195.91

Namen und Synonyme

Trifluoromethyl iodideTRIFLUOROIODOMETHANE2314-97-8IodotrifluoromethaneMethane, trifluoroiodo-Perfluoromethyl iodideMonoiodotrifluoromethane42A379KB0UDTXSID2062325C-F3-IRefChem:191592DTXCID8036815
Weitere Namen anzeigen
CIF3R13I1FIC-1311FIC-13I1freon13t1Freon13I1Ccris 7782
219-014-5trifluoro(iodo)methaneCF3IMFCD00001060Freon 13T1trifluoromethyliodideTrifluoroiodomethane (ca. 10% in Tetrahydrofuran, ca. 0.5mol/L)Trifluoroiodomethane (ca. 10% in Dimethyl Sulfoxide, ca. 0.6mol/L)

Datenbank-Bezeichner

CAS
2314-97-8
PubChem CID
16843
DTXSID
DTXSID2062325
UNII
42A379KB0U
EC Number
219-014-5
Nikkaji
J86.147B

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
2,1
Polarare Oberfläche (TPSA)
0 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
0
Schwere Atome
5
Formalladung
0
Komplexität
28,4

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
PFASPFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
SpringerMaterials PropertiesDunham energy parameter
Density2.3607 @ 32°C
Boiling Point-22.5 °C @760 [mm Hg]
Physical DescriptionGas; [Merck Index] Colorless compressed gas; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt
78 °C · <−78 °C(lit.)
Siedepunkt
22.5 °C · −22.5 °C(lit.)
Dichte
2.361 · 2.361
Dampfdruck
540.5 kPa · 540.5kPa at 25℃
Brechungsindex
1.379 · 1.379

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Warning

H280 (72.1%): Contains gas under pressure; may explode if heated [Warning Gases under pressure]

P203, P280, P318, P405, P410+P403, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Methane, trifluoroiodo-

REACH registered substance: Trifluoroiodomethane (EC: 219-014-5)

Trifluoroiodomethane: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

Minimally decreased female mean body weights, changes in serum thyroid hormone levels, and no reproductive or developmental toxicity observed in inhalation study of rats at 2% vapor concentration (whole-body exposure); [DOD] Does not deplete the ozone and possesses very low potential for global warming; [Merck Index] An irritant; Risk of irreversible adverse health effects; [Alfa Aesar MSDS] See Tetrafluoromethane.

Hazard Classes and Categories · 4 Einträge

Press. Gas (Comp.) (72.1%)

Germ cell mutagenicity - category 2

Germ cell mutagenicity - Category 2

Muta. 2

CSL Reaction Information · 6 Einträge

CSL00089

Nitrosyl chloride + TRIFLUOROMETHYL IODIDE + Methyl nitrite

A steel lecture bottle filled with methyl nitrite exploded approximately 45 minutes after being filled. Although methyl nitrite is known to be explosive when heated or exposed to flame, these conditions were not encountered during the synthesis or storage. The cylinder had originally been used to ship iodotrifluoromethane from the gas vendor, and had most recently been used to store nitrosyl chloride.

Chemie und Industrie

Verwendung und Herstellung

Uses · 2 Einträge

Used as a trifluoromethylating agent, etchant gas, and alternative to chlorofluorocarbons (fire extinguishers and refrigeration); [Merck Index]

Trifluoroiodomethane (CF3I) is used primarily as a fire suppressant.

General Manufacturing InformationMethane, trifluoroiodo-: ACTIVE
Darstellung · 1 Eintrag

synthetischeTrifluoromethyl iodide's synthesis method:A glass flask provided with a gas outlet is filled with 80 g. (0.153 mole) of CI4 and 30 g. (0.135 mole) of IF5. The gas outlet is connected via short rubber tubes to several gas traps cooled with liquid nitrogen. Agitation of the vessel produces vigorous evolution of gas. When the reaction subsides, the system is heated for 30 min at 90-100°C. The condensate in the gas traps is then washed with 5% NaOH and fractionated. The yield is 90%.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

1,1,1,2,3,3,3-Heptafluor-2-iodpropanPERFLUORO(2,3-DIMETHYLBUTANE)

Nachgelagerte Produkte

2-(Trifluoromethyl)nicotinic acidα,α,α-Trifluor-p-toluidinSilane, trifluoro(trifluoromethyl)-1H-Imidazole, 2,5-bis(trifluoromethyl)-

Zugehörige Reaktionen

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HRID 87579als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 98186
HRID 98186als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
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HRID 101813als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 102090
HRID 102090als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
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Flammpunkt
-22.5 °C · -22.5°C
Aggregatzustand
Gas
Wasserlöslichkeit
Slightly soluble in water.
Spezifische Wärmekapazität
0.36 J/ · Cp(gas): 0.36 J/(g·K), at 25℃
BRN
1732740 · 1732740
Stabilität
Stable. Substances to be avoided include strong oxidizing agents. Avoid direct sunlight. Risk of explosion if heated under confinement. Flammable.
InChI
1S/CF3I/c2-1(3,4)5
InChIKey
VPAYJEUHKVESSD-UHFFFAOYSA-N
SMILES
FC(F)(F)I
LogP
2.41 at · 2.41 at 22.85℃
CAS Datenbank
2314 · 2314-97-8(CAS DataBase Reference)
NIST chemische Informationen
Methane, trifluoroiodo-(2314-97-8)
EPA chemische Informationen
Trifluoroiodomethane (2314-97-8)

Explosive,Flammable,Toxic

Lessons Learned and recommendations:1. Never refill gas cylinders with highly reactive or corrosive compounds, including the original compound contained in the cylinder 2. Limit the amound of highly reactive, toxic, or flammable chemicals to the quantity necessary for planned experiments, or that will be used within a few months.

User-Reported

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

1500 [ppm]

17000 [ppm]

99000 [ppm]

Other Standards Regulations and Guidelines · 1 Eintrag

The NOAEL of 7000 ppm from the reproductive/developmental inhalation study was used as the point of departure (POD) for workplace environmental exposure level (WEEL) value development. After the POD was adjusted to account for interindividual variability, duration of exposure, and database limitations, the resulting 8-hour time-weighted average WEEL value of 500 ppm is expected to provide a significant margin of safety against any potential adverse health effects in workers exposed to CF3I. A 15-minute short-term exposure limit of 1500 ppm was also established to protect workers from potential cardiac effects produced by acute, high-dose inhalation of CF3I.

Toxikologische Informationen

Toxicity Summary · 1 Eintrag

CF3I has low acute inhalation toxicity. The no-observed adverse effect level (NOAEL) of CF3I for cardiac sensitization in dogs was 2000 ppm. In four-week inhalation exposures, the NOAEL for rats was 10,000 ppm, and the NOAEL for mice was 10,000 ppm. In a rat subchronic inhalation study, the lowest observed adverse effect level (LOAEL) was 20,000 ppm for thyroid-related effects; the NOAEL (for non-thyroid-related effects) was 20,000 ppm. In a rat reproductive/developmental inhalation toxicity study, 20,000 ppm CF3I produced minimal general toxicity and no indication of reproductive or developmental toxicity. The LOAEL for parental toxicity (based on thyroid hormone effects) was 2000 ppm, and ,excluding thyroid effects, the parental NOAEL was 7000 ppm CF3I. The thyroid effects in rats were considered of less relevance to human risk assessment than the other systemic effects because of known species-specific differences in sensitivity to thyroid hormone perturbations. CF3I had mixed results in various in vitro and in vivo genotoxicity assays. No chronic toxicity or carcinogenicity studies available.

Toxicity DataLCLo (rat) = 10,000 ppm/4hr

Sicherheitsdaten

F
27
wgk
1
tsca
TSCA listed
ridadr
UN 1956 2.2
hs_code
2903780020
RTECS-Nr.
PB6975000
risk_code
68
hazard_code
Xn,Xi
hazard_note
Irritant
safety_code
36/37
hazard_class
2.2
Speicherklasse
2A - Gases
Hazard Classifications
Muta. 2Ozone 1Press. Gas Compr. Gas
3-(trifluoroMethyl)pyrazin-2-aMine
4-Brom-α,α,α-trifluor-o-toluidin
Perfluorethan
Fluormethan
4-Amino-3-(trifluoromethyl)pyridine
Heptafluor-1-iodpropan
2-Chlor-6-(trifluormethyl)anilin
4-(Trifluoromethyl)pyridine
4-(TRIFLUOROMETHYLTHIO)BROMOBENZENE
4-(TRIFLUOROMETHYLTHIO)BENZOIC ACID
4-(Trifluoromethyl)-1H-imidazole