1-Benzothiophene-2-carbaldehyde

HCID 736500CAS 3541-37-5

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Grundinformationen

Standard-SMILES: O=Cc1cc2ccccc2s1
InChIKey: NXSVNPSWARVMAY-UHFFFAOYSA-N
Summenformel: C9H6OS
Durchschnittliche Molmasse: 162,21 g/mol
Monoisotopische Masse: 162,01393598

Namen und Bezeichner

Bevorzugter Name: 1-Benzothiophene-2-carbaldehyde
IUPAC: 1-benzothiophene-2-carbaldehyde
Englischer Name: BENZO[B]THIOPHENE-2-CARBOXALDEHYDE
Summenformel: C9H6OS
Molmasse: 162.21

Namen und Synonyme

1-benzothiophene-2-carbaldehydeRefChem:429639627-681-2Benzo[b]thiophene-2-carboxaldehyde3541-37-5benzo[b]thiophene-2-carbaldehydeMFCD01075041Thianaphthene-2-carboxaldehydeCHEMBL33582022-Formylbenzo[b]thiophene2-benzothiophenecarbaldehyde2-formyl-benzo[b]thiophene

Weitere Namen anzeigen

BENZOTHIOPHENE-2-CARBALDEHYDE2-FOAKOS BC-0216BUTTPARK 98\04-19RARECHEM AM LA 0005Benzo[b]thiophene-2-carboxaL

SCHEMBL56334SCHEMBL568842-benzothiophenecarboxaldehydebenzo[b]thiophene-2-aldehydeBenzothiophen-2-carboxaldehydebenzo[b]thiophen-2-carbaldehydeSCHEMBL296290312-Benzo[b]thiophenecarboxaldehyde

Datenbank-Bezeichner

CAS: 3541-37-5
PubChem CID: 736500
DTXSID: DTXSID00353043
ChEMBL: CHEMBL3358202
EC Number: 627-681-2
Nikkaji: J385.773E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
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: 32 · 32-36 °C
Siedepunkt: 90 °C · 90°C 0,1mm
Dichte: 1.3 · 1.300±0.06 g/cm3(Predicted)
Flammpunkt: 135 · 135-136°C/8mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to lump
Farbe: White to Orange to Green
BRN: 114170 · 114170
InChI: 1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
InChIKey: NXSVNPSWARVMAY-UHFFFAOYSA-N
SMILES: O=Cc1cc2ccccc2s1
CAS Datenbank: 3541 · 3541-37-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.