2-Acetyl-5-chlorothiophene

HCID 80572CAS 6310-09-4

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Grundinformationen

Standard-SMILES: CC(=O)c1ccc(Cl)s1
InChIKey: HTZGPEHWQCRXGZ-UHFFFAOYSA-N
Summenformel: C6H5ClOS
Durchschnittliche Molmasse: 160,62 g/mol
Monoisotopische Masse: 159,97496346

Namen und Bezeichner

Bevorzugter Name: 2-Acetyl-5-chlorothiophene
IUPAC: 1-(5-chlorothiophen-2-yl)ethanone
Englischer Name: 2-Acetyl-5-chlorothiophene
Summenformel: C6H5ClOS
Molmasse: 160.62

Namen und Synonyme

2-Acetyl-5-chlorothiophene6310-09-41-(5-Chloro-2-thienyl)ethanone5-Chloro-2-acetylthiophene5-Chloro-2-thienyl methyl ketone2-Chloro-5-acetylthiopheneKetone, 5-chloro-2-thienyl methylAI3-15902EINECS 228-630-3BRN 0113936DTXSID702124365-17-09-00391 (Beilstein Handbook Reference)

Weitere Namen anzeigen

ba11044BA 11044AKOS 932962-Acetyl-5-chlorothi2-Acetyl-5-chlorthiophenRivaroxaban Impurity 1245-chlor-2-acetylthiophen5-chloro-2-acetylthiophen

RefChem:84979DTXCID70134927HTZGPEHWQCRXGZ-UHFFFAOYSA-NInChI=1/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H1-(5-chlorothiophen-2-yl)ethanoneEthanone, 1-(5-chloro-2-thienyl)-5-Chlor-2-acetyl thiophen1-(5-chlorothiophen-2-yl)ethan-1-one

Datenbank-Bezeichner

CAS: 6310-09-4
PubChem CID: 80572
DTXSID: DTXSID70212436
UNII: HSG32J5KRT
EC Number: 228-630-3
Nikkaji: J96.779C

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: 46 · 46-49 °C (lit.)
Siedepunkt: 117 · 117-118 °C/17 mmHg (lit.)
Dichte: 1.324 · 1.3240 (estimate)
Flammpunkt: 227 °F · 227 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Crystals or Crystalline Powder
Farbe: White to light yellow
BRN: 113936 · 113936
InChI: InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey: HTZGPEHWQCRXGZ-UHFFFAOYSA-N
SMILES: C(=O)(C1SC(Cl)=CC=1)C
CAS Datenbank: 6310 · 6310-09-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H300 (33.3%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 21-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22747

Hazard Classes and CategoriesAcute Tox. 2 (33.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN2811
hs_code: 29349990
RTECS-Nr.: OB1745000
risk_code: 20/21/22
safety_code: 24/25-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Acetyl-5-chlorothiophene serves as a precursor for synthesizing thiophene chalcones via Claisen-Schmidt condensation with heterocyclic or aromatic aldehydes, such as benzaldehyde, 4-chlorobenzaldehyde, and 2,4-dimethoxybenzaldehyde, in the presence of sodium hydroxide[6-8].