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3,3,3-Trifluorpropen

3,3,3-Trifluoropropene

HCID 12672
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Grundinformationen

CAS
677-21-4
Standard-SMILES
C=CC(F)(F)F
InChIKey
FDMFUZHCIRHGRG-UHFFFAOYSA-N
Summenformel
C3H3F3
Durchschnittliche Molmasse
96,05 g/mol
Monoisotopische Masse
96,01868458

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name
3,3,3-Trifluoropropene
IUPAC
3,3,3-trifluoroprop-1-ene
Lokaler Name
3,3,3-Trifluorpropen
Englischer Name
Trifluoropropene
Summenformel
C3H3F3
Molmasse
96.05

Namen und Synonyme

3,3,3-Trifluoropropene677-21-43,3,3-TRIFLUORO-1-PROPENE1,1,1-TrifluoropropeneTrifluoromethylethene1-Propene, 3,3,3-trifluoro-TrifluoromethylethylenePropene, 3,3,3-trifluoro-DOJ1I8IOXEDTXSID9041287RefChem:90729CF3CHCH2
Weitere Namen anzeigen
FC-1243zftrifluoropropeneTRIFLUOROPROPYLENE3,3,3-TrifluoropropaneTifluoromethylethylene
DTXCID7021287211-637-03,3,3-trifluoroprop-1-ene3,3,3-Trifluoropropylene1-Propene,3,3,3-trifluoro-UNII-DOJ1I8IOXEHSDB 6277EINECS 211-637-0

Datenbank-Bezeichner

CAS
677-21-4
PubChem CID
12672
DTXSID
DTXSID9041287
UNII
DOJ1I8IOXE
EC Number
211-637-0
Nikkaji
J35.204G

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2
Polarare Oberfläche (TPSA)
0 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
0
Schwere Atome
6
Formalladung
0
Komplexität
51,5

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Aliphatics, Unsaturated
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
SolubilityVery soluble in water, ethanol, and ether; soluble in acetone
Boiling Point-17 °C
DecompositionWhen heated to decomposition it emits toxic vapors of ... /hydrogen fluoride/.
Vapor Pressure4812 mm Hg at 29 °C
Refractive IndexRefractive Index: 1.4770 at 20 °C
Physical Description · 2 Einträge

Gas Vapor

Colorless odorless gas; [MSDSonline] BP = -17 deg C; [HSDB]

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 · 5 Einträge

This chemical does not meet GHS hazard criteria for 12.2% (6 of 49) of reports.

Warning

H280 (85.7%): Contains gas under pressure; may explode if heated [Warning Gases under pressure]

P410+P403</a, and a href="https://pubchem.ncbi.nlm.nih.gov/ghs/#P410+P403">P410+P403 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 1-Propene, 3,3,3-trifluoro-

1-Propene, 3,3,3-trifluoro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Propene, 3,3,3-trifluoro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.

REACH registered substance: 3,3,3-trifluoropropene (EC: 211-637-0)

Hazards SummaryIn inhalation studies of mice, causes somnolence at >950,000 mg/m3/2H (>250,000 ppm/2H); [RTECS] Evaporating liquid can cause frostbite; Inhalation of high concentrations can cause deprivation of oxygen and cardiac arrhythmias; [MSDSonline]
TSCA Requirements · 1 Eintrag

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Trifluoromethylethene is included on this list.

Hazard Classes and Categories

Chemie und Industrie

Verwendung und Herstellung

Uses · 3 Einträge

Used to make fluorine-containing silicones used in hydraulic fluids; [HSDB]

CHEMICAL INTERMEDIATE IN SYNTHESIS OF TRANS-5-(3,3,3-TRIFLUORO-1- PROPENYL)-2'-DEOXYURIDYLATE

The main use of trifluoropropene is in the production of fluorine-containing silicones used in hydraulic fluids.

U.S. Production2023: 25,000,000 - <75,000,000 lb
Consumption PatternsREFRIGERANTS, 39%; FOAM BLOWING AGENTS, 17%; SOLVENTS, 14%; FLUOROPOLYMERS, 14%; STERILANT GAS, 2%; AEROSOL PROPELLANTS, 2%; FOOD FREEZANT, 1%; OTHER, 8%; EXPORTS, 3% (1985) /FLUOROCARBONS/
Industry UsesIntermediate
Methods of ManufacturingProduced by fluorination and dehalogenation of 1,1,3,3-tetrachloropropane.
General Manufacturing Information · 2 Einträge

All Other Basic Organic Chemical Manufacturing

1-Propene, 3,3,3-trifluoro-: ACTIVE

Anwendungen

VerwendenTrifluoropropene is used in the production of fluorosilicone rubber and fluorine-containing silicones used in hydraulic fluids.

Darstellung

synthetischeTrifluoropropene is prepared by fluorination and dehalogenation of 1,1,3,3-tetrachloropropane.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

alpha-Cyan-3-phenoxybenzyl-3-(2-chlor-3,3,3-trifluorprop-1-enyl)-2,2-dimethylcyclopropan-carboxylat, 1:1 Gemisch der(Z)-(1R,3R), S-ester und(Z)-(1S,3S), R-ester

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Physikochemische Eigenschaften

Siedepunkt
18 · −18-−16 °C(lit.)
Dichte
0 · 0,94 g/cm3
Dampfdichte
3.3 · 3.3 (vs air)
Dampfdruck
3380 mm · 3380 mm Hg ( 20 °C)
Brechungsindex
1.3115 · 1.3115
Henry's Law Constant
1.3 · 1.3×10-5 mol/(m3Pa) at 25℃, HSDB (2015)
InChI
InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2
InChIKey
FDMFUZHCIRHGRG-UHFFFAOYSA-N
SMILES
C=CC(F)(F)F
CAS Datenbank
677 · 677-21-4(CAS DataBase Reference)
NIST chemische Informationen
3 · Propene, 3,3,3-trifluoro-(677-21-4)
EPA chemische Informationen
1 · 1-Propene, 3,3,3-trifluoro- (677-21-4)
Press. Gas (Comp.) (85.7%)
Critical Temperature and PressureCritical temperature: 105.44 °C; Critical pressure: 3.609X10+6 Pa
Hazardous Reactivities and IncompatibilitiesReaction with the lighter divalent metals may give much more reactive materials analogous to Grignard reagents. /Haloalkanes/

Toxikologische Informationen

Environmental Fate · 3 Einträge

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 97(SRC), determined from a structure estimation method(2), indicates that 3,3,3-trifluoro-1-propene is expected to have high mobility in soil(SRC). Rapid volatilization of 3,3,3-trifluoro-1-propene from moist soil surfaces is expected(SRC) given an estimated Henry's Law constant of 0.76 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). 3,3,3-Trifluoro-1-propene is expected to volatilize rapidly from dry soil surfaces based on a vapor pressure of 4,393 mm Hg(SRC) at 25 °C(4). Highly chlorinated/fluorinated compounds are not expected to biodegrade rapidly(5).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 97(SRC), determined from a structure estimation method(2), indicates that 3,3,3-trifluoro-1-propene is not expected to adsorb to suspended solids and sediment in water(SRC). 3,3,3-Trifluoro-1-propene is expected to rapidly volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 0.76 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Estimated half-lives for a model river and model lake are 3 and 93 hours, respectively(3,SRC). According to a classification scheme(5), an estimated BCF value of 23(3,SRC), from an estimated log Kow of 2.09(6,SRC), suggests that bioconcentration in aquatic organisms is low(SRC). Highly chlorinated/fluorinated compounds are not expected to biodegrade rapidly(7).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3,3,3-trifluoro-1-propene, which has an extrapolated vapor pressure of 4,393 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 3,3,3-trifluoro-1-propene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals and ozone molecules(SRC); the half-lives for these reactions in air are estimated to be about 19 and 156 hours respectively(3,SRC).

Adverse EffectsOther Poison - Simple Asphyxiant
Soil Adsorption/Mobility · 1 Eintrag

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 3,3,3-trifluoro-1-propene can be estimated to be about 97(SRC). According to a recommended classification scheme(2), this estimated Koc value suggests that 3,3,3-trifluoro-1-propene is expected to have high mobility in soil(SRC).

Artificial Pollution Sources3,3,3-Trifluoro-1-propene's production and use in the manufacture of fluorine-containing silicones used in hydraulic fluids(1), may result in its release to the environment through various waste streams(SRC).
Environmental BiodegradationHighly chlorinated/fluorinated compounds are not expected to biodegrade rapidly(1).
Environmental Bioconcentration · 1 Eintrag

An estimated BCF value of 23 was calculated for 3,3,3-trifluoro-1-propene(SRC), using an estimated log Kow of 2.09(1,SRC) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 Eintrag

The Henry's Law constant for 3,3,3-trifluoro-1-propene is estimated as 0.76 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 3,3,3-trifluoro-1-propene will volatilize rapidly from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 3 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 96 hours(2,SRC). 3,3,3-Trifluoro-1-propene's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is expected(SRC). 3,3,3-Trifluoro-1-propene is expected to volatilize rapidly from dry soil surfaces based on an extrapolated vapor pressure of 4,393 mm Hg at 25 °C(3).

Environmental Abiotic Degradation · 1 Eintrag

The rate constant for the vapor-phase reaction of 3,3,3-trifluoro-1-propene with photochemically-produced hydroxyl radicals has been estimated as 2.0X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 19 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). The rate constant for the vapor-phase reaction of 3,3,3-trifluoro-1-propene with ozone has been estimated as 1.8X10-18 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 156 hours at an atmospheric concentration of 7X10+11 ozone molecules per cu cm(1,SRC). 3,3,3-Trifluoro-1-propene is not expected to undergo hydrolysis in the environment due to the lack of functional groups to hydrolyze.

Probable Routes of Human ExposureOccupational exposure to 3,3,3-trifluoro-1-propene may be through inhalation and dermal contact with this compound at workplaces where this compound is produced or used. (SRC)
Environmental Fate/Exposure Summary · 1 Eintrag

3,3,3-Trifluoro-1-propene's production and use in the manufacture of fluorine-containing silicones used in hydraulic fluids, may result in its release to the environment through various waste streams. Based on a vapor pressure of 4,393 mm Hg at 25 °C, 3,3,3-trifluoro-1-propene is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor-phase 3,3,3-trifluoro-1-propene is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals and ozone molecules with atmospheric half-lives of about 19 and 156 hours, respectively. 3,3,3-Trifluoro-1-propene is expected to have high mobility in soil based upon an estimated Koc value of 97. Rapid volatilization from dry soil surfaces is expected based upon the vapor pressure of this compound. Volatilization from moist soil surfaces is expected based upon the estimated Henry's Law constant of 0.76 atm-cu m/mole. Biodegradation is not expected to be an important environmental fate process. In water, 3,3,3-trifluoro-1-propene is not expected to adsorb to sediment or particulate matter given its estimated Koc value. This compound is expected to volatilize rapidly from water surfaces given its estimated Henry's Law constant. Estimated half-lives for a model river and model lake are 3 and 93 hours, respectively. Bioconcentration is expected to be low based upon an estimated BCF value of 23. Occupational exposure may be through inhalation and dermal contact with this compound at workplaces where 3,3,3-trifluoro-1-propene is produced or used. (SRC)

Toxicity DataLC50 (mice) = 445,703 ppm/1h

Regulatorische Informationen

TSCA Requirements · 1 Eintrag

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Trifluoromethylethene is included on this list.

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 1954 2.1
hs_code
2903590090
RTECS-Nr.
UD2792000
risk_code
11
hazard_code
F
hazard_note
Flammable
safety_code
16-38
hazard_class
2.1
Giftige Stoffe Daten
677-21-4(Hazardous Substances Data)
Lambda Cyhalotric Acid
Trifluoressigsäure
1,2,2-Trichloro-3,3,3-trifluoropropane
1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
2-Chloro-3,3,3-trifluoropropene
2-Bromo-3,3,3-trifluoropropan-1-ol
Trichlor(3,3,3-trifluorpropyl)silan
2,3-Dichloro-1,1,1-trifluoropropane
1,3-Dioxolane, 2-(2,2,2-trifluoroethyl)-