Methyl 5-bromothiophene-2-carboxylate

HCID 605713CAS 62224-19-5

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(Br)s1
InChIKey: QLWUHAQCKDHUNL-UHFFFAOYSA-N
Summenformel: C6H5BrO2S
Durchschnittliche Molmasse: 221,07 g/mol
Monoisotopische Masse: 219,9193625

Namen und Bezeichner

Bevorzugter Name: Methyl 5-bromothiophene-2-carboxylate
IUPAC: methyl 5-bromothiophene-2-carboxylate
Englischer Name: 5-Bromo-thiophene-2-carboxylic acid methyl ester
Summenformel: C6H5BrO2S
Molmasse: 221.07

Namen und Synonyme

methyl 5-bromothiophene-2-carboxylate62224-19-5DTXSID40345588RefChem:816990DTXCID80296661800-164-0Methyl 5-bromo-2-thiophenecarboxylate5-Bromo-thiophene-2-carboxylic acid methyl ester5-Bromo-thiophene-2-carboxylic acid methylesterMFCD03233845METHYL 2-BROMOTHIOPHENE-5-CARBOXYLATESCHEMBL70702

Weitere Namen anzeigen

5-broMo-Methyl 2-broMothiophene-5...2-Bromo-5-(methoxycarbonyl)thiophene

5-Bromothiophene-2-carboxylic acid methyl ester5-Bromo--thiophene-2-carboxylic acid methyl esterCS-B0140AKOS003300574B62452-THIOPHENECARBOXYLIC ACID, 5-BROMO-, METHYL ESTER5-bromo-2-thiophenecarboxylic acid methyl ester2-bromo-5-methoxycarbonylthiophene

Datenbank-Bezeichner

CAS: 62224-19-5
PubChem CID: 605713
DTXSID: DTXSID40345588
EC Number: 800-164-0
Nikkaji: J1.360.593I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 54,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 140

Physikochemische Eigenschaften

Schmelzpunkt: 87 · 87-88℃
Siedepunkt: 251.9 · 251.9±20.0 °C(Predicted)
Dichte: 1.662 · 1.662±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
InChI: InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
InChIKey: QLWUHAQCKDHUNL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)SC(Br)=CC=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2932990090

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 5-Bromo-2-thiophenecarboxylate is used as a reagent in the synthesis of trisubstituted isoxazole derivatives which are novel nonsteroidal antagonists of Farnesoid X Receptor (FXR). FXR plays an important role in regulation of cholesterol, lipid and glucose metabolism.