3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-6,7,8-trifluoro-, ethyl ester

HCID 2733972

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Grundinformationen

CAS: 79660-46-1
Standard-SMILES: CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
InChIKey: ONQDAESGZUODFI-UHFFFAOYSA-N
Summenformel: C12H8F3NO3
Durchschnittliche Molmasse: 271,194 g/mol
Monoisotopische Masse: 271,04562778

Namen und Bezeichner

Bevorzugter Name: 3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-6,7,8-trifluoro-, ethyl ester
IUPAC: Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Englischer Name: Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Summenformel: C12H8F3NO3
Molmasse: 271.19

Namen und Synonyme

dm-7SBB012483BRN 48146606,7,8-trifLinecarboxyLZINC00403393521647_ALDRICHCycliccompoundofLomefloxacinuoro-1,4-dihydro-4-oxo-3-quinoL3-ethoxycarbonyl-6,7,8-trifluoro-4-quinolinolate

Datenbank-Bezeichner

CAS: 79660-46-1
PubChem CID: 2733972
DTXSID: DTXSID90229824
EC Number: 621-582-8
Nikkaji: J135.073K、J2.421.718C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 3
Schwere Atome: 19
Formalladung: 0
Komplexität: 426

Physikochemische Eigenschaften

Schmelzpunkt: 275 °C · 275 °C (dec.) (lit.)
Siedepunkt: 344.3 · 344.3±42.0 °C(Predicted)
Dichte: 1.451 · 1.451
storage temp.: Sealed in dry,Room Temperature
pka: -0.92 · -0.92±0.70(Predicted)
InChI: 1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
InChIKey: ONQDAESGZUODFI-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CNc2c(F)c(F)c(F)cc2C1=O
CAS Datenbank: 79660 · 79660-46-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.