Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate

HCID 600916CAS 94695-50-8

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F
InChIKey: KWDVJYLIAJHEOW-UHFFFAOYSA-N
Summenformel: C11H8F4O3
Durchschnittliche Molmasse: 264,17 g/mol
Monoisotopische Masse: 264,040957

Namen und Bezeichner

Bevorzugter Name: Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoate
IUPAC: ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
Englischer Name: Ethyl 2,3,4,5-tetrafluorobenzoyl acetate
Summenformel: C11H8F4O3
Molmasse: 264.17

Namen und Synonyme

EC 700-167-6Ethyl 3-oxo-(2,3,4,5-tetrafluorophenyl)propanoateethyl 2,3,4,5-tetrafluoro-beta-oxobenzenepropanoateRefChem:595039700-167-694695-50-8Ethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoateEthyl 2,3,4,5-tetrafluorobenzoylacetateEthyl (2,3,4,5-Tetrafluorobenzoyl)acetateethyl 3-(2,3,4,5-tetrafluorophenyl)-3-oxopropanoateMFCD005230202,3,4,5-Tetrafluorobenzoylacetic Acid Ethyl Ester

Weitere Namen anzeigen

Ethyl 2SKL919Levofloxacin-17Levofloxacin Impurity V5-tetrafluorobenzoyl acetateEthyl(2,3,4,5-tetrafluorobenzoethy-2,3,4,5-tetrafluorobenzoylacetateETHYL 2,3,4,5-TETRAFLUOROBENZOYL ACETATE2,3,4,5-Tetrafluorobenzoyl acetate ethylMethyl (2,3,4,5-Tetrafluoro-Benzoyl)Acetate

2,3,4,5-tetrafluorobenzoylacetic acid, ethyl esterethyl 3-oxo-3-(2,3,4,5-tetrafluorophenyl)propionateethyl 2,3,4,5-tetrafluorobenzoyl-acetateE07593-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic Acid Ethyl Ester(2,3,4,5-Tetrafluorobenzoyl)acetic Acid Ethyl EsterEthyl (2345-Tetrafluorobenzoyl)acetateSCHEMBL1185918

Datenbank-Bezeichner

CAS: 94695-50-8
PubChem CID: 600916
DTXSID: DTXSID70344983
EC Number: 700-167-6
Nikkaji: J340.036K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 5
Schwere Atome: 18
Formalladung: 0
Komplexität: 323

Physikochemische Eigenschaften

Schmelzpunkt: 41 · 41-44°C
Siedepunkt: 100 °C · 100 °C / 0.1mmHg
Dichte: 1.384 · 1.384
Flammpunkt: 123 ℃ · 123℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol
Aggregatzustand: Solid
pka: 10.51 · 10.51±0.50(Predicted)
Farbe: Off-White to Beige
InChI: InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3
InChIKey: KWDVJYLIAJHEOW-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(C1=CC(F)=C(F)C(F)=C1F)=O
CAS Datenbank: 94695 · 94695-50-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 26-01-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/1112

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 29183000
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25

Chemie und Industrie

Anwendungen

VerwendenEthyl 2,3,4,5-tetrafluorobenzoyl acetate is a fluorinated benzoylacetate used as a synthetic reagent in the preparation of antibacterial and potential antitumor agents.