Methyl 3,3,3-trifluoro-2-oxopropanoate

HCID 2734931

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Grundinformationen

CAS: 13089-11-7
Standard-SMILES: COC(=O)C(=O)C(F)(F)F
InChIKey: XGLLQDIWQRQROJ-UHFFFAOYSA-N
Summenformel: C4H3F3O3
Durchschnittliche Molmasse: 156,06 g/mol
Monoisotopische Masse: 156,00342844

Namen und Bezeichner

Bevorzugter Name: Methyl 3,3,3-trifluoro-2-oxopropanoate
IUPAC: methyl 3,3,3-trifluoro-2-oxopropanoate
Englischer Name: Methyl trifluoropyruvate
Summenformel: C4H3F3O3
Molmasse: 156.06

Namen und Synonyme

methyl 3,3,3-trifluoro-2-oxopropanoateRefChem:814622629-146-9Methyl Trifluoropyruvate13089-11-7Methyl 3,3,3-trifluoropyruvateTrifluoropyruvic Acid Methyl EsterPropanoic acid, 3,3,3-trifluoro-2-oxo-, methyl esterMFCD00114936METHYL 2-OXO-3,3,3-TRIFLUOROPROPANOATEmethyltrifluoropyruvatemethyl 3,3,3-trifluoro-2-oxo-propanoate

Weitere Namen anzeigen

3,3,3-trifLuoropyruvateRARECHEM AL BF 1300Methyl 3,3,3-trifluoropMethyl trifluoroacetonateMethyltrifluoropyruvate97%Methyl trifluoropyruvate 97%3,3,3-Trifluoropyruvic acid met

Methyl trifluoropalmitateSCHEMBL486217methyl-3,3,3-trifluoropyruvateDTXSID30370581FD2023SBB087105AKOS005063372CS-W002382

Datenbank-Bezeichner

CAS: 13089-11-7
PubChem CID: 2734931
DTXSID: DTXSID30370581
EC Number: 629-146-9
Nikkaji: J772.797F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Siedepunkt: 86 °C · 86 °C(lit.)
Dichte: 1.529 g/mL · 1.529 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.332(lit.)
Flammpunkt: 80 °F · 80 °F
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Aggregatzustand: Liquid
Wichte: 1.528 · 1.528
Farbe: Clear colorless to light yellow
BRN: 1863490 · 1863490
InChI: InChI=1S/C4H3F3O3/c1-10-3(9)2(8)4(5,6)7/h1H3
InChIKey: XGLLQDIWQRQROJ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(=O)C(F)(F)F
CAS Datenbank: 13089 · 13089-11-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (14.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (14.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (12.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (97.9%)；Skin Irrit. 2 (14.6%)；Eye Irrit. 2A (14.6%)；STOT SE 3 (12.5%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29183000
risk_code: 10
hazard_code: C,F,Xi
hazard_note: Flammable
safety_code: 45-36/37/39-26-16-24/25
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 3

Chemie und Industrie

Anwendungen

VerwendenMethyl 3,3,3-trifluoropyruvate may be used in the synthesis of:2-hydroxy-2-trifluoromethylbutan-4-olides2-(trifluoromethyl)butan-4-olides4-trifluoromethyl-(2H)-pyridazin-3-onesmethyl 3-methoxy-2-trifluoromethylacrylate