Methyl-4-fluorbenzoylacetat

Methyl 4-fluorobenzoylacetate

HCID 579425CAS 63131-29-3

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Grundinformationen

Standard-SMILES: COC(=O)CC(=O)c1ccc(F)cc1
InChIKey: HGLVYXXPRSNKQN-UHFFFAOYSA-N
Summenformel: C10H9FO3
Durchschnittliche Molmasse: 196,17 g/mol
Monoisotopische Masse: 196,05357237

Namen und Bezeichner

Bevorzugter Name: Methyl 4-fluorobenzoylacetate
IUPAC: methyl 3-(4-fluorophenyl)-3-oxopropanoate
Lokaler Name: Methyl-4-fluorbenzoylacetat
Englischer Name: Methyl 4-fluorobenzoylacetate
Summenformel: C10H9FO3
Molmasse: 196.18

Namen und Synonyme

Methyl 4-fluorobenzoylacetate63131-29-3EINECS 263-889-6DTXSID30212477RefChem:816424DTXCID30134968263-889-6Methyl 3-(4-fluorophenyl)-3-oxopropanoateMFCD00000355METHYL4-FLUOROBENZOYLACETATE4-Fluorobenzoylacetic Acid Methyl Ester3-(4-Fluoro-phenyl)-3-oxo-propionic acid methyl ester

Weitere Namen anzeigen

Methyle4-fluorobenzoylacetateMethyl 4'-fluorobenzoylacetatemethyl 4'-fluorobenzoylacetatesMethyl4-Fluorobenzoylacetate>Methyl4-fluorobenzoylacetate,95%Methyl 4-fluorobenzoylacetate,99%Methyl4- fluorobenzoylacetic acidMethyl-2-(4-fluorobenzoyl)acetate

Methyl 4-fluorobenzoylacetate, 95%Methyl p-fluorobenzoylacetateBenzenepropanoic acid, 4-fluoro-beta-oxo-, methyl esterMethyl (4-fluorobenzoyl)acetatemethyl-4-fluorobenzoylacetateSCHEMBL4524623-(4-Fluorophenyl)-3-oxopropionic Acid Methyl EsterSCHEMBL3627447

Datenbank-Bezeichner

CAS: 63131-29-3
PubChem CID: 579425
DTXSID: DTXSID30212477
EC Number: 263-889-6
Nikkaji: J236.219H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 219

Physikochemische Eigenschaften

Siedepunkt: 91 °C/5mm · 91°C/5mm
Dichte: 1.228 g/mL · 1.228 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.521(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 9.8 · 9.80±0.25(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless to dark yellow
BRN: 3050469 · 3050469
InChI: 1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKey: HGLVYXXPRSNKQN-UHFFFAOYSA-N
SMILES: COC(=O)CC(=O)c1ccc(F)cc1
CAS Datenbank: 63131 · 63131-29-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29183000
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenMethyl 4-fluorobenzoylacetate was used in the synthesis of:3-amino-4-(-4-fluoro-phenyl)furazanseries of substituted coumarin derivatives, potential 5-lipoxygenase inhibitors