5-Formylthiophene-2-Carbonitrile

HCID 12280004CAS 21512-16-3

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Grundinformationen

Standard-SMILES: N#Cc1ccc(C=O)s1
InChIKey: PZIFYWVUYHMYOA-UHFFFAOYSA-N
Summenformel: C6H3NOS
Durchschnittliche Molmasse: 137,16 g/mol
Monoisotopische Masse: 136,99353489

Namen und Bezeichner

Bevorzugter Name: 5-Formylthiophene-2-Carbonitrile
IUPAC: 5-formylthiophene-2-carbonitrile
Englischer Name: 5-Cyano-2-thiophene carbaldehyde
Summenformel: C6H3NOS
Molmasse: 137.16

Namen und Synonyme

5-formylthiophene-2-carbonitrile21512-16-3DTXSID90483944RefChem:102690DTXCID90434754687-506-05-Cyanothiophene-2-carboxaldehyde5-Cyano-2-thiophene carbaldehydeMFCD090378045-Cyano-2-thiophenecarboxaldehyde2-formyl-5-cyanothiophen2-cyano-5-formylthiophene

Weitere Namen anzeigen

5-Cyanothiophene-2-carbaldehyde5-Formyl-2-thiophenecarbonitrile5-Formyl-thiophene-2-carbonitrile5-aldehyde-2-thiophenecarbonitrile5-Cyanothiophene-2-carboxaldehyde 97%5-Cyano-2-thiophene carbaldehyde, 95+%

2-cyano-5-formyl-thiophene5-Cyanothiophene-2-carboxyaldehyde2-Thiophenecarbonitrile, 5-formyl-5-Formyl-2-thiophenecarbonitrile; 5-Cyano-2-thiophenecarboxaldehydeFT-07194262-formyl-5-cyanothiophene5-cyanothiophene-2-aldehyde5-cyano-thiophen-2-aldehyde

Datenbank-Bezeichner

CAS: 21512-16-3
PubChem CID: 12280004
DTXSID: DTXSID90483944
ChEMBL: CHEMBL2229532
EC Number: 687-506-0
Nikkaji: J1.395.692H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 69,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 90 · 90-95℃
Siedepunkt: 130 · 130-135 °C(Press: 1.2 Torr)
Dichte: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
Farbe: White
Wasserlöslichkeit: Slightly soluble in water.
InChI: 1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H
InChIKey: PZIFYWVUYHMYOA-UHFFFAOYSA-N
SMILES: O=Cc1ccc(s1)C#N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.