Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate

HCID 1479088

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Grundinformationen

CAS: 77779-49-8
Standard-SMILES: CCOC(=O)c1cnc2ccc(F)cc2c1Cl
InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N
Summenformel: C12H9ClFNO2
Durchschnittliche Molmasse: 253,65 g/mol
Monoisotopische Masse: 253,0305844

Namen und Bezeichner

Bevorzugter Name: Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
IUPAC: ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
Englischer Name: Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate
Summenformel: C12H9ClFNO2
Molmasse: 253.66

Namen und Synonyme

ethyl 4-chloro-6-fluoroquinoline-3-carboxylate77779-49-8DTXSID30363155RefChem:343908DTXCID70314202MFCD00173350Ethyl 4-chloro-6-fluoro-quinoline-3-carboxylateOprea1_272552AKOS000189955ethyl 4-chloro-6-fluoroquinolin-3-carboxylateEN300-110488ETHYL4-CHLORO-6-FLUOROQUINOLINE-3-CARBOXYLATE

Weitere Namen anzeigen

ethyl 6-chloro-4-fluoroquinoline-3-carboxylate3-Quinolinecarboxylicacid, 4-chloro-6-fluoro-, ethyl esterJR-8798, Ethyl 4-chloro-6-fluoroquinoline-3-carboxylate, 97%

4-Chloro-6-fluoroquinoline-3-carboxylic acid ethyl esterSCHEMBL538191SCHEMBL30900720Ethyl 4-chloro-6-fluoroquinolinePPHSOQWURBALSQ-UHFFFAOYSA-NBBL028330SBB079123SB68935

Datenbank-Bezeichner

CAS: 77779-49-8
PubChem CID: 1479088
DTXSID: DTXSID30363155
EC Number: 676-865-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 290

Physikochemische Eigenschaften

Schmelzpunkt: 62 · 62-63℃
Siedepunkt: 332.1 · 332.1±37.0 °C(Predicted)
Dichte: 1.354 · 1.354
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 1.12 · 1.12±0.27(Predicted)
Aggregatzustand: solid
InChI: 1S/C12H9ClFNO2/c1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13/h3-6H,2H2,1H3
InChIKey: PPHSOQWURBALSQ-UHFFFAOYSA-N
SMILES: ClC1=C(C(OCC)=O)C=NC2=CC=C(F)C=C21

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 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.