Ethyl chloronicotinate

HCID 2796614

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Grundinformationen

CAS: 1452-94-4
Standard-SMILES: CCOC(=O)c1cccnc1Cl
InChIKey: PMIMPBYTPPRBGD-UHFFFAOYSA-N
Summenformel: C8H8ClNO2
Durchschnittliche Molmasse: 185,61 g/mol
Monoisotopische Masse: 185,02435618

Namen und Bezeichner

Bevorzugter Name: Ethyl chloronicotinate
IUPAC: ethyl 2-chloropyridine-3-carboxylate
Englischer Name: Ethyl 2-chloronicotinate
Summenformel: C8H8ClNO2
Molmasse: 185.61

Namen und Synonyme

ethyl 2-chloronicotinate1452-94-43-Pyridinecarboxylic acid, 2-chloro-, ethyl esterethyl chloronicotinate7C4MMV3FW4DTXSID20383842Ethyl chloronicotinate [USP]Flunixin meglumine impurity C [EP]Ethyl chloronicotinate (USP)FLUNIXIN MEGLUMINE IMPURITY C [EP IMPURITY]FLUNIXIN MEGLUMINE IMPURITY C (EP IMPURITY)RefChem:596152

Weitere Namen anzeigen

AVAC-001oronicotinateEthyl 2-chloronicotiFlunixin EP Impurity CEthyl 2-chloronicotiteEhtyl 2-chloronicotinateethy-2-chloroisonicoitateEthyl2-Chloronicotinate>Flunixin Related CoMpound C

Flunixin meglumine impurity CDTXCID90334866642-298-0ethyl 2-chloropyridine-3-carboxylate2-Chloronicotinic Acid Ethyl EsterETHYL-2-CHLORONICOTINATEMFCD006741292-Chloro-3-pyridinecarboxylic Acid Ethyl Ester

Datenbank-Bezeichner

CAS: 1452-94-4
PubChem CID: 2796614
DTXSID: DTXSID20383842
UNII: 7C4MMV3FW4
EC Number: 642-298-0
Nikkaji: J284.414A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 68 C · 68 C
Siedepunkt: 78 °C · 78°C (0.1 mmHg)
Dichte: 1.2445 g/cm3 · 1.2445 g/cm3(Temp: 25 °C)
Brechungsindex: 1.521 · 1.5210-1.5250
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: -1.32 · -1.32±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Colorless to Light yellow to Light orange
Major Application: pharmaceutical
InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3
InChIKey: PMIMPBYTPPRBGD-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC=C1C(OCC)=O
CAS Datenbank: 1452 · 1452-94-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (20%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.