4,7-Dibromo-2,1,3-benzothiadiazole

HCID 626361CAS 15155-41-6

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Grundinformationen

Standard-SMILES: Brc1ccc(Br)c2nsnc12
InChIKey: FEOWHLLJXAECMU-UHFFFAOYSA-N
Summenformel: C6H2Br2N2S
Durchschnittliche Molmasse: 293,97 g/mol
Monoisotopische Masse: 291,83054326

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 4,7-Dibromo-2,1,3-benzothiadiazole
IUPAC: 4,7-dibromo-2,1,3-benzothiadiazole
Englischer Name: 4,7-Dibromo-2,1,3-benzothiadiazole
Summenformel: C6H2Br2N2S
Molmasse: 293.97

Namen und Synonyme

4,7-Dibromo-2,1,3-benzothiadiazole15155-41-6DTXSID20347828RefChem:96717DTXCID00298900629-084-24,7-dibromobenzo[c][1,2,5]thiadiazole4,7-Dibromobenzo[c]-1,2,5-thiadiazole4,7-DIBROMO-2,1,3-BENZOTHIDIAZOLE2,1,3-Benzothiadiazole, 4,7-dibromo-MFCD00658844C6H2Br2N2S

Weitere Namen anzeigen

DBBTAK0092BT-2Br4',7-Dimethoxyisoflavone4,7-Dibromo-1,2,3-benzothiadia4,7-Dibromo-benzo[1,2,5]thiadiazol

4,7-Dibromobenzo-2,1,3-thiadiazoleDibromo BTDSCHEMBL246997orb2939940SCHEMBL10001280STK895506TYD-006404,7-dibromobenzo[1,2,5]thiadiazole

Datenbank-Bezeichner

CAS: 15155-41-6
PubChem CID: 626361
DTXSID: DTXSID20347828
EC Number: 629-084-2
Nikkaji: J983.756F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 54 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 142

Physikochemische Eigenschaften

Schmelzpunkt: 186 · 186-190 °C
Siedepunkt: 326.6 · 326.6±22.0 °C(Predicted)
Dichte: 2.229 · 2.229±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in toluene.
Aggregatzustand: crystalline powder
pka: -3.37 · -3.37±0.50(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C6H2Br2N2S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H
InChIKey: FEOWHLLJXAECMU-UHFFFAOYSA-N
SMILES: N1=C2C(Br)=CC=C(Br)C2=NS1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29349990
risk_code: 22
hazard_code: Xn,Xi
safety_code: 36/37
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4,7-Dibromo-2,1,3-benzothiadiazole is a white to Light yellow to Light orange crystalline powder and needs to be stored in an inert gas. As an organic intermediate, it is widely used in organic synthesis and pharmaceutical production

Verwenden4,7-Dibromo-2,1,3-benzothiadiazole is the building block or monomer for the synthesis of light-emitting diodes and conducting polymers for organic electronics. It is used as an intermediate for the synthesis of poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (PCDTBT) and poly[2,1,3-benzothiadiazole-4,7-diyl[4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6-diyl]] (PCPDTBT).