Methyl 5-bromopyridine-3-carboxylate

HCID 699336CAS 29681-44-5

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Grundinformationen

Standard-SMILES: COC(=O)c1cncc(Br)c1
InChIKey: AAJZXPWBILCHAW-UHFFFAOYSA-N
Summenformel: C7H6BrNO2
Durchschnittliche Molmasse: 216,03 g/mol
Monoisotopische Masse: 214,95819053

Namen und Bezeichner

Bevorzugter Name: Methyl 5-bromopyridine-3-carboxylate
IUPAC: methyl 5-bromopyridine-3-carboxylate
Englischer Name: Methyl 5-bromonicotinate
Summenformel: C7H6BrNO2
Molmasse: 216.03

Namen und Synonyme

Methyl 5-bromopyridine-3-carboxylateRefChem:816988627-974-5Methyl 5-bromonicotinate29681-44-55-Bromonicotinic acid methyl ester5-bromo nicotinic acid methyl ester3-PYRIDINECARBOXYLIC ACID, 5-BROMO-, METHYL ESTER5-Bromo-3-pyridinecarboxylic Acid Methyl EsterMFCD00173668methyl-5-bromonicotinate3-bromo-5-pyridinecarboxylic acid methyl ester

Weitere Namen anzeigen

BUTTPARK 37\04-20Methyl5-Bromonicotinate>5-bromopyridine-3-carboxyLMethyl 5-bromonicotinate,98%Methyl 5-bromonicotinate, 97%,5-Bromonictinic acid ethyl ester5-BROMONICOTIC ACID METHYL ESTER3-(Methoxycarbonyl)-5-bromopyridine

5-Bromopyridine-3-carboxylic acid methyl ester3-Bromo-5-methoxycarbonylpyridineDTXSID70351394HMS1445C20Methyl 5-Bromo-3-pyridinecarboxylateRB1030methyl-5-bromo-pyridine-3-carboxylateAC-7244

Datenbank-Bezeichner

CAS: 29681-44-5
PubChem CID: 699336
DTXSID: DTXSID70351394
UNII: LCU8QJK978
EC Number: 627-974-5
Nikkaji: J258.418B

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

Schmelzpunkt: 96 · 96-100 °C
Siedepunkt: 241.7 · 241.7±20.0 °C(Predicted)
Dichte: 1.579 · 1.579±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: solid
pka: 0.84 · 0.84±0.20(Predicted)
Farbe: White
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
InChIKey: AAJZXPWBILCHAW-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C=C1C(OC)=O
CAS Datenbank: 29681 · 29681-44-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.