6-Bromomethyl-nicotinic acid methyl ester

HCID 12752237

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Grundinformationen

CAS: 131803-48-0
Standard-SMILES: COC(=O)c1ccc(CBr)nc1
InChIKey: IRQSKJQDKUAART-UHFFFAOYSA-N
Summenformel: C8H8BrNO2
Durchschnittliche Molmasse: 230,06 g/mol
Monoisotopische Masse: 228,9738406

Namen und Bezeichner

Bevorzugter Name: 6-Bromomethyl-nicotinic acid methyl ester
IUPAC: methyl 6-(bromomethyl)pyridine-3-carboxylate
Englischer Name: methyl 6-(bromomethyl)nicotinate
Summenformel: C8H8BrNO2
Molmasse: 230.06

Namen und Synonyme

6-BROMOMETHYL-NICOTINIC ACID METHYL ESTERRefChem:541257692-264-4methyl 6-(bromomethyl)nicotinate131803-48-0methyl 6-(bromomethyl)pyridine-3-carboxylate3-Pyridinecarboxylic acid, 6-(bromomethyl)-, methyl ester6-Bromomethylnicotinic acid methyl estermethyl 6-bromomethylnicotinateMFCD10566280methyl6-(bromomethyl)nicotinate283173-39-7

Weitere Namen anzeigen

Methyl 6-bromomethylpyridin-3-carboxylate3-Pyridinecarboxylic acid, 6-(broMoMethyl)-6-Bromomethylpyridin-3-carboxylic acid methyl ester

Methyl 2-(bromomethyl)pyridine-5-carboxylateSCHEMBL4801266-(bromomethyl)-3-pyridinecarboxylic acid methyl esterDTXSID10927355IRQSKJQDKUAART-UHFFFAOYSA-Nmethyl-6-(bromomethyl)-nicotinateALBB-027194SBB097527

Datenbank-Bezeichner

CAS: 131803-48-0
PubChem CID: 12752237
DTXSID: DTXSID10927355
EC Number: 692-264-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
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

Siedepunkt: 284.9 · 284.9±30.0℃ (760 Torr)
Dichte: 1.533 · 1.533±0.06 g/cm3 (20 ºC 760 Torr)
Flammpunkt: 126.1 · 126.1±24.6℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 1.4 · 1.40±0.22(Predicted)
Aggregatzustand: solid
Farbe: OFF WHITE
InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3
InChIKey: IRQSKJQDKUAART-UHFFFAOYSA-N
SMILES: C1=NC(CBr)=CC=C1C(OC)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302+H312+H332 (66.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.