1-Benzothiophene-3-carbaldehyde

HCID 227328CAS 5381-20-4

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Grundinformationen

Standard-SMILES: O=Cc1csc2ccccc12
InChIKey: WDJLPQCBTBZTRH-UHFFFAOYSA-N
Summenformel: C9H6OS
Durchschnittliche Molmasse: 162,21 g/mol
Monoisotopische Masse: 162,01393581

Namen und Bezeichner

Bevorzugter Name: 1-Benzothiophene-3-carbaldehyde
IUPAC: 1-benzothiophene-3-carbaldehyde
Englischer Name: 1-Benzothiophene-3-carbaldehyde
Summenformel: C9H6OS
Molmasse: 162.21

Namen und Synonyme

5381-20-41-benzothiophene-3-carbaldehydeBenzo[b]thiophene-3-carboxaldehydeBenzo(b)thiophene-3-carboxaldehydeDTXSID70280832RefChem:74954DTXCID30231986611-051-9benzo[b]thiophene-3-carbaldehydeThianaphthene-3-carboxaldehydebenzothiophene-3-carbaldehyde3-Formylbenzo[b]thiophene

Weitere Namen anzeigen

KML-47BUTTPARK 154\50-70RARECHEM AM LA 00061-Benzothiophene-3-cBENZOTHIOPHENE-3-CARBOXALDEHYBenzo[B]Thiophene-3-Carboxalde

MFCD0005237688C6MH2ME33-formylbenzothiopheneNSC18872NSC-18872UNII-88C6MH2ME3benzo[b]thiophene-3-aldehydeSCHEMBL40953

Datenbank-Bezeichner

CAS: 5381-20-4
PubChem CID: 227328
DTXSID: DTXSID70280832
ChEMBL: CHEMBL596015
UNII: 88C6MH2ME3
EC Number: 611-051-9
Nikkaji: J265.545D

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: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 53 · 53-57 °C (lit.)
Siedepunkt: 166 °C/20 · 166 °C/20 mmHg (lit.)
Dichte: 1.2123 · 1.2123 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
InChI: 1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
InChIKey: WDJLPQCBTBZTRH-UHFFFAOYSA-N
SMILES: O=Cc1csc2ccccc12
CAS Datenbank: 5381 · 5381-20-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
hazard_code: Xi
hazard_note: Irritant
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenThianaphthene-3-carboxaldehyde (Benzo[b]thiophene-3-carboxaldehyde) may be used as a starting material in the multi-step synthesis of anthra[2,3-b:7,6-b′]bis[1benzothiophenes (ABBTs). It may be used in the synthesis of :6-(N,N-dimethylamino)-2-(benzo[b]thiophen-3-yl)quinazolin-4-one6-(pyrrolidin-1-yl)-2-(benzo[b]thiophen-3-yl)quinazolin-4-one(Z)-2-(benzo-[b]-thio-phen-3-yl-methyl-ene)-1-aza-bi-cyclo-[2.2.2]-octan-3-one