1-(5-Brom-2-thienyl)ethan-1-on

2-Acetyl-5-bromothiophene

HCID 79335CAS 5370-25-2

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Grundinformationen

Standard-SMILES: CC(=O)c1ccc(Br)s1
InChIKey: IGBZCOWXSCWSHO-UHFFFAOYSA-N
Summenformel: C6H5BrOS
Durchschnittliche Molmasse: 205,07 g/mol
Monoisotopische Masse: 203,92444788

Namen und Bezeichner

Bevorzugter Name: 2-Acetyl-5-bromothiophene
IUPAC: 1-(5-bromothiophen-2-yl)ethanone
Lokaler Name: 1-(5-Brom-2-thienyl)ethan-1-on
Englischer Name: 2-Acetyl-5-bromothiophene
Summenformel: C6H5BrOS
Molmasse: 205.07

Namen und Synonyme

2-Acetyl-5-bromothiophene1-(5-bromothiophen-2-yl)ethanoneEthanone, 1-(5-bromo-2-thienyl)-1-(5-Bromo-2-thienyl)ethan-1-one1-(5-Bromo-2-thienyl)ethanone5-Bromo-2-thienyl methyl ketone2-bromo-5-acetylthiopheneJU7V7ZQ7VDKetone, 5-bromo-2-thienyl methylEINECS 226-363-7NSC-803665-Bromo 2-acetylthiophene

Weitere Namen anzeigen

1-(5-broMothiophen-2-yl)ethan-1-oneAKOS 93373BUTTPARK 52\12-17-5-bromothiophene2-Acetyl-5-bromothioLABOTEST-BB LT011384862-Acetyl-5-bromthiophen5-Acetyl-2-bromothiophene

IGBZCOWXSCWSHO-UHFFFAOYSA-DTXSID70201961NSC 80366RefChem:84978DTXCID00124452IGBZCOWXSCWSHO-UHFFFAOYSA-NInChI=1/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H35370-25-2

Datenbank-Bezeichner

CAS: 5370-25-2
PubChem CID: 79335
DTXSID: DTXSID70201961
UNII: JU7V7ZQ7VD
EC Number: 226-363-7
Nikkaji: J81.018E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 45,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 126

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 94 · 94-96 °C (lit.)
Siedepunkt: 103 °C/4 · 103 °C/4 mmHg (lit.)
Dichte: 1.649 · 1.649 (estimate)
Flammpunkt: 103 °C/4mm · 103°C/4mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Flakes or Powder
Farbe: Yellow
BRN: 113949 · 113949
InChI: InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey: IGBZCOWXSCWSHO-UHFFFAOYSA-N
SMILES: C(=O)(C1SC(Br)=CC=1)C
CAS Datenbank: 5370 · 5370-25-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Acetyl-5-bromothiophene(5370-25-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (85.7%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN2811
hs_code: 29339900
risk_code: 36/37/38-20/21/22
hazard_code: Xn
safety_code: 36/37/39-26-22
hazard_class: LIGHT SENSITIVE
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-Acetyl-5-bromothiophene was used as a starting reagent in the synthesis of bithiophene bis-imidazo[1,2-a]pyridine derivatives. It was also used in the preparation of phosphorus-containing fused bicyclic 5,6-membered compounds.