Ethyl 3-(4-chlorophenyl)-3-oxopropanoate (HCID 101336)

Namen und Bezeichner

Bevorzugter Name: Ethyl 3-(4-chlorophenyl)-3-oxopropanoate
IUPAC: ethyl 3-(4-chlorophenyl)-3-oxopropanoate
Englischer Name: 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester
Summenformel: C11H11ClO3
Molmasse: 226.66

Namen und Synonyme

Ethyl 3-(4-chlorophenyl)-3-oxopropanoateRefChem:594679673-425-82881-63-2Ethyl 3-(4-chlorophenyl)-3-oxo-propionateEthyl (4-chlorobenzoyl)acetateBenzenepropanoic acid, 4-chloro-beta-oxo-, ethyl ester3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl esterMFCD00018713Ethyl 3-(4-chlorophenyl)-3-oxopropionateEthyl 3-Oxo-3-(4-chlorophenyl)propionateNSC-406743

Weitere Namen anzeigen

NSC 406743Ethyl (4-chlorobenzoyl)acetate, >=97%Ethyl 4-chloro-β-oxobenzenepropanoate2-[(4-chlorophenyl)-oxomethyl]butanoateBenzenepropanoicacid,4-chloro-β-oxo-,ethylester3-Oxo-3-(4-chlorophenyl)propionic Acid Ethyl Ester

3-(4-chlorophenyl)-3-oxo-propionic acid ethyl esterBenzenepropanoic acid, 4-chloro-|A-oxo-, ethyl esterethyl 3-(4-chlorophenyl)-3-oxo-propanoateNSC406743Ethyl3-(4-chlorophenyl)-3-oxo-propionateAI3-05833ethyl chlorobenzoyl acetateM6EC2D6ZXZ

Datenbank-Bezeichner

CAS: 2881-63-2
PubChem CID: 101336
DTXSID: DTXSID20183001
ChEMBL: CHEMBL5273310
UNII: M6EC2D6ZXZ
EC Number: 673-425-8
Nikkaji: J524.319J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 15
Formalladung: 0
Komplexität: 232

Physikochemische Eigenschaften

Schmelzpunkt: 38 °C · 38 °C(Solv: ethanol (64-17-5))
Siedepunkt: 268 · 268-269 °C(lit.)
Dichte: 1.218 g/mL · 1.218 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5500(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Acetone
Aggregatzustand: powder to lump
pka: 9.56 · 9.56±0.25(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey: DGCZHKABHPDNCC-UHFFFAOYSA-N
SMILES: C1(C=CC(Cl)=CC=1)C(=O)CC(=O)OCC
CAS Datenbank: 2881 · 2881-63-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.