Methyl 3-bromoisonicotinate

HCID 2762700

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Grundinformationen

CAS: 59786-31-1
Standard-SMILES: COC(=O)c1ccncc1Br
InChIKey: FASOJOLGUAUEPU-UHFFFAOYSA-N
Summenformel: C7H6BrNO2
Durchschnittliche Molmasse: 216,03 g/mol
Monoisotopische Masse: 214,95819053

Namen und Bezeichner

Bevorzugter Name: Methyl 3-bromoisonicotinate
IUPAC: methyl 3-bromopyridine-4-carboxylate
Englischer Name: 3-BROMOISONICOTINIC ACID METHYL ESTER
Summenformel: C7H6BrNO2
Molmasse: 216.03

Namen und Synonyme

METHYL 3-BROMOISONICOTINATE59786-31-1DTXSID60376374RefChem:354914DTXCID60327402802-247-7Methyl 3-bromopyridine-4-carboxylate3-Bromoisonicotinic acid methyl esterMethyl3-bromoisonicotinateMFCD037882263-Bromopyridine-4-carboxylic acid methyl estermethyl-3-bromoisonicotinate

Weitere Namen anzeigen

Methyl-3-broMoisonicotiMate3-broMopyridine-4-carboxylateMethyl 3-bromoisonicotinic acidMethyl 3-bromoisonicotinate 98%Methyl 3-bromo-4-pyridinecarboxylate3-bromoisonicotinic acid hydrochlorideMethyl 3-bromo-isopyridin-3-carboxylate

3-Bromo-isonicotinic acid methyl esterCS-W004946FS-3554SY013223EN300-266768AMY133484-Pyridinecarboxylic acid, 3-bromo-, methyl esterA869115

Datenbank-Bezeichner

CAS: 59786-31-1
PubChem CID: 2762700
DTXSID: DTXSID60376374
EC Number: 802-247-7
Nikkaji: J2.742.298E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Siedepunkt: 247 ℃ · 247℃
Dichte: 1.579 · 1.579
Brechungsindex: 1.56 · 1.56
Flammpunkt: 103 ℃ · 103℃
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: clear liquid
pka: 0.76 · 0.76±0.18(Predicted)
Farbe: Colorless to Yellow to Orange
CAS Datenbank: 59786 · 59786-31-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Sicherheitsdaten

hs_code: 2933399990
hazard_code: Xi
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

VerwendenMethyl 3-bromoisonicotinate is an important chemical reagent, mainly used as organic synthesis or pharmaceutical intermediates for the preparation of compounds such as alkaloids, tricyclic compounds or small molecule enzyme inhibitors.