Ethyl 2-methyl-4,4,4-trifluoroacetoacetate

HCID 2737204CAS 344-00-3

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Grundinformationen

Standard-SMILES: CCOC(=O)C(C)C(=O)C(F)(F)F
InChIKey: YLRGPBKEZVHOAW-UHFFFAOYSA-N
Summenformel: C7H9F3O3
Durchschnittliche Molmasse: 198,14 g/mol
Monoisotopische Masse: 198,05037881

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
IUPAC: ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
Englischer Name: Ethyl 2-methyl-4,4,4-trifluoroacetoacetate
Summenformel: C7H9F3O3
Molmasse: 198.14

Namen und Synonyme

344-00-3Ethyl 2-methyl-4,4,4-trifluoroacetoacetateDTXSID70371911RefChem:342892DTXCID30322944680-723-1ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoateEthyl 4,4,4-Trifluoro-2-methyl-3-oxobutyrateMFCD00190635ethyl 2-(trifluoroacetyl)propionateButanoic acid, 4,4,4-trifluoro-2-methyl-3-oxo-, ethyl esterEthyl alpha-methyl-4,4,4-trifluoroacetoacetate

Weitere Namen anzeigen

382-Methyl-4,4,4-trifluoroacetyl esterEthyl 4,4,4-trifluoro-2-methylacetoacetateethyl 2-methyl-3-oxo-4,4,4-trifluorobutyrateEthyl 2-methyl-3-oxo-4,4,4-trifluorobutanoateEthyl 2-methyl-4,4,4-trifluoroacetoacetate 97%ETHYL A-METHYL-4,4,4-TRIFLUOROACETOACETATE TECH

ethyl 4,4,4-trifluoro-2-methyl-3-oxo-butanoateSCHEMBL196658Ethyl 2-methyltrifluoroacetoacetateAC8116SBB092261AKOS006228575MS-20267SY045445

Datenbank-Bezeichner

CAS: 344-00-3
PubChem CID: 2737204
DTXSID: DTXSID70371911
EC Number: 680-723-1
Nikkaji: J946.128K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Siedepunkt: 144 °C · 144 °C
Dichte: 1 · 1,2 g/cm3
Brechungsindex: 1.374 · 1.374
Flammpunkt: 47 °C · 47°C
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly)
pka: 9.02 · 9.02±0.35(Predicted)
Aggregatzustand: Oil
Farbe: Colourless to Pale Yellow
BRN: 1783620 · 1783620
CAS Datenbank: 344 · 344-00-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

ridadr: 3272
hs_code: 2915390090
risk_code: 10-36/37/38
hazard_code: F,Xi
hazard_note: Flammable
safety_code: 26-36
hazard_class: 3
packing_group: III

Chemie und Industrie

Anwendungen

VerwendenEthyl 2-(trifluoroacetyl)propionate, can be used in various chemical synthesis such as in the preparation of 5,6-disubstituted thiopyrimidine aryl aminothiazoles as inhibitors of the calcium-activated chloride channel TMEM16A/Ano1.