Ethyl 5-bromopyridine-3-carboxylate

HCID 140785CAS 20986-40-7

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Grundinformationen

Standard-SMILES: CCOC(=O)c1cncc(Br)c1
InChIKey: PCPIANOJERKFJI-UHFFFAOYSA-N
Summenformel: C8H8BrNO2
Durchschnittliche Molmasse: 230,06 g/mol
Monoisotopische Masse: 228,9738406

Namen und Bezeichner

Bevorzugter Name: Ethyl 5-bromopyridine-3-carboxylate
IUPAC: ethyl 5-bromopyridine-3-carboxylate
Englischer Name: Ethyl 5-bromonicotinate
Summenformel: C8H8BrNO2
Molmasse: 230.06

Namen und Synonyme

ethyl 5-bromopyridine-3-carboxylateRefChem:595730674-614-8Ethyl 5-bromonicotinate20986-40-75-bromonicotinic acid ethyl ester3-PYRIDINECARBOXYLIC ACID, 5-BROMO-, ETHYL ESTER5-Bromo-3-pyridinecarboxylic Acid Ethyl EsterMFCD00040366Ethyl 5-Bromo-3-pyridinecarboxylateSCHEMBL158686HMS558M07

Weitere Namen anzeigen

AURORA KA-30285-BromonicotinateTIMTEC-BB SBB0058205-broMo-ethyl sMokeyl 5-broMonicotinateEthyl 5-bromonicotiteEthyl5-Bromonicotinate>Ethyl-5-Bromonicotinate98%Ethyl 5-bromonicotinate,99%

DTXSID101751975-bromo nicotinic acid ethyl esterSTK784022AKOS000265047AC-9471FS-2110SY014061ETHYL5-BROMONICOTINATE

Datenbank-Bezeichner

CAS: 20986-40-7
PubChem CID: 140785
DTXSID: DTXSID10175197
EC Number: 674-614-8
Nikkaji: J267.196D

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: 39 · 39-42 °C
Siedepunkt: 86 · 86-92°C 0,5mm
Dichte: 1.501 · 1.501±0.06 g/cm3(Predicted)
Flammpunkt: 86 · 86-92°C/0.5mm
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 0.94 · 0.94±0.20(Predicted)
Aggregatzustand: solid
Farbe: Red/brown
BRN: 131473 · 131473
InChI: InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3
InChIKey: PCPIANOJERKFJI-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C=C1C(OCC)=O
CAS Datenbank: 20986 · 20986-40-7(CAS DataBase Reference)

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)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-3637/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenEthyl 5-bromonicotinate is used as a key starting material for the preparation of 5-bromonicotinic acid hydrazide via reaction with a hydrazine hydrate.