Ethyl-4-nitrobenzoylacetat

Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester

HCID 13281CAS 838-57-3

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Grundinformationen

Standard-SMILES: CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NGRXSVFCLHVGKU-UHFFFAOYSA-N
Summenformel: C11H11NO5
Durchschnittliche Molmasse: 237,21 g/mol
Monoisotopische Masse: 237,06372245

Namen und Bezeichner

Bevorzugter Name: Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
IUPAC: ethyl 3-(4-nitrophenyl)-3-oxopropanoate
Lokaler Name: Ethyl-4-nitrobenzoylacetat
Englischer Name: Ethyl 4-nitrobenzoylacetate
Summenformel: C11H11NO5
Molmasse: 237.21

Namen und Synonyme

Ethyl 4-nitrobenzoylacetateBenzenepropanoic acid, 4-nitro-beta-oxo-, ethyl esterBenzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl esterDTXSID9061201RefChem:563632DTXCID8048369212-656-7838-57-3ethyl 3-(4-nitrophenyl)-3-oxopropanoateethyl 3-oxo-3-(4-nitrophenyl)propanoateEthyl (p-nitrobenzoyl)acetate(4-Nitrobenzoyl)acetic acid ethyl ester

Weitere Namen anzeigen

AKOS BC-0951Avacopan Impurity 5LABOTEST-BB LT00847933ETHYL 4-NITROBENZOYLACEETHYL 4-NITROBENZOYLACETATEthyl4-Nitrobenzoylacetate>

Ethyl (4-nitrobenzoyl)acetate(p-Nitrobenzoyl)acetic acid ethyl esterMFCD00007357Ethyl 4-nitro-beta-oxobenzenepropanoateETHYL p-NITROBENZOYLACETATEEINECS 212-656-7NSC 62134BRN 1124763

Datenbank-Bezeichner

CAS: 838-57-3
PubChem CID: 13281
DTXSID: DTXSID9061201
ChEMBL: CHEMBL5280614
UNII: E9KY7LH3TA
EC Number: 212-656-7
Nikkaji: J169.153H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 89,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 301

Physikochemische Eigenschaften

Schmelzpunkt: 67 · 67-71 °C
Siedepunkt: 379.74 °C · 379.74°C (rough estimate)
Dichte: 1.335 · 1.3350 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 8.7 · 8.70±0.25(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 1124763 · 1124763
InChI: InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3
InChIKey: NGRXSVFCLHVGKU-UHFFFAOYSA-N
SMILES: C1(C=CC([N+]([O-])=O)=CC=1)C(=O)CC(=O)OCC
CAS Datenbank: 838 · 838-57-3(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl ester (838-57-3)

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29183000
RTECS-Nr.: AJ1073500
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36/37-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenepropanoic acid, 4-nitro-.beta.-oxo-, ethyl ester: INACTIVE

Anwendungen · 1 Eintrag

BeschreibungEthyl 4-nitrobenzoylacetate is an important chemical reagent, serving as an organic synthesis raw material or pharmaceutical intermediate compound. For instance, ethyl 4-nitrobenzoylacetate can react with 4-azidoquinoline to prepare 1-[quinolyl(4)]-1,2,3-triazoles possessing anti-inflammatory and analgesic properties. It can also be used in asymmetric condensation reactions to synthesise pyridine-thione compounds exhibiting antioxidant and hepatoprotective activities.