Methyl 4-bromopicolinate

HCID 12828947

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Grundinformationen

CAS: 29681-42-3
Standard-SMILES: COC(=O)c1cc(Br)ccn1
InChIKey: JZFLATQBIPILFS-UHFFFAOYSA-N
Summenformel: C7H6BrNO2
Durchschnittliche Molmasse: 216,03 g/mol
Monoisotopische Masse: 214,95819

Namen und Bezeichner

Bevorzugter Name: Methyl 4-bromopicolinate
IUPAC: methyl 4-bromopyridine-2-carboxylate
Englischer Name: 4-Bromo-pyridine-2-carboxylic acid methyl ester
Summenformel: C7H6BrNO2
Molmasse: 216.03

Namen und Synonyme

Methyl 4-BromopicolinateRefChem:816300803-526-629681-42-3Methyl 4-bromopyridine-2-carboxylate4-Bromo-pyridine-2-carboxylic acid methyl esterMFCD073748974-Bromopyridine-2-carboxylic acid methyl ester2-PYRIDINECARBOXYLIC ACID, 4-BROMO-, METHYL ESTERmethyl4-bromopicolinateDTXSID10510923methyl 4-bromopicolinate, AldrichCPR

Weitere Namen anzeigen

Picolinic acid, 4-broMethyl 4-broMopyridine-2-...METHYL 4-BROMO-2-PYRIDINECARBOXYLATE4-BROMO-PYRIDINE-2-CARBOXYLIC ACID METPicolinic acid, 4-bromo-, methyl esterMethyl 4-bromopyridine-2-carboxylate 97%Methyl 4-broMopyridine-2-carboxylate, 97+%4-Bromo-2-pyridinecarboxylic acid methyl ester

AKOS005258931CS-W009166PB309174-Bromo-2-(methoxycarbonyl)pyridine4-Bromopyridine-2-carboxylic acid methylesterSCHEMBL106793SCHEMBL29735357JZFLATQBIPILFS-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 29681-42-3
PubChem CID: 12828947
DTXSID: DTXSID10510923
EC Number: 803-526-6
Nikkaji: J149.524K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
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

Schmelzpunkt: 54 · 54-56
Siedepunkt: 286 · 286.0±20.0 °C(Predicted)
Dichte: 1.579 · 1.579±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
pka: -0.25 · -0.25±0.10(Predicted)
Aggregatzustand: Solid
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
InChIKey: JZFLATQBIPILFS-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC(Br)=C1

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 68 reports by companies from 2 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.

Gefahrenhinweise

Hazard Classes and CategoriesEye Irrit. 2A (100%)

Sicherheitsdaten

hs_code: 2933399990
risk_code: 36
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIt finds its application as a useful synthetic intermediate and in the straightforward and efficient synthesis of 3-benzyloxy-4-bromopicolinate ester and 3-benzyloxy-5-bromopicolinate ester, common building blocks for pharmaceuticals and agrochemicals. It is used in the synthesis of biaryl mannoside FimH inhibitors for use in urinary infection treatment.