2,1,3-Benzothiadiazole-5-carbaldehyde

HCID 2776290CAS 71605-72-6

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Grundinformationen

Standard-SMILES: O=Cc1ccc2nsnc2c1
InChIKey: GEFIFDVQYCPLHC-UHFFFAOYSA-N
Summenformel: C7H4N2OS
Durchschnittliche Molmasse: 164,19 g/mol
Monoisotopische Masse: 164,00443393

Namen und Bezeichner

Bevorzugter Name: 2,1,3-Benzothiadiazole-5-carbaldehyde
IUPAC: 2,1,3-benzothiadiazole-5-carbaldehyde
Englischer Name: 2,1,3-Benzothiadiazole-5-carbaldehyde
Summenformel: C7H4N2OS
Molmasse: 164.18

Namen und Synonyme

2,1,3-benzothiadiazole-5-carbaldehyde71605-72-6DTXSID90379959RefChem:241859DTXCID50330985865-443-1benzo[c][1,2,5]thiadiazole-5-carbaldehyde2,1,3-Benzothiadiazole-5-CarboxaldehydeMFCD00457949benzo[1,2,5]thiadiazole-5-carbaldehydeSCHEMBL1336598AMY9194

Weitere Namen anzeigen

BUTTPARK 75\50-32Veratric Acid Impurity 1piazthiole-5-carbaldehyde5-ForMyl-2,1,3-benzothiadiazole2,1,3-benzothiadiazole-6-carbaldehyde2,1,3-benzothiadiazole-6-carboxaldehyde

5-formylbenzo-2,1,3-thiadiazoleALBB-007840AKOS005072973CS-W003937HA-0843benzo[1,2,5]thiadiazol-5-carbaldehydeAC-26505BP-10366

Datenbank-Bezeichner

CAS: 71605-72-6
PubChem CID: 2776290
DTXSID: DTXSID90379959
EC Number: 865-443-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 71,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Schmelzpunkt: 90 °C · 90 °C
Siedepunkt: 291.9 · 291.9±13.0 °C(Predicted)
Dichte: 1.477 · 1.477±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: crystalline powder
pka: -0.78 · -0.78±0.36(Predicted)
Farbe: Cream
InChI: InChI=1S/C7H4N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H
InChIKey: GEFIFDVQYCPLHC-UHFFFAOYSA-N
SMILES: N1=C2C=CC(C=O)=CC2=NS1
CAS Datenbank: 71605 · 71605-72-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 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.