3-Bromocarbazole

HCID 252446CAS 1592-95-6

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Grundinformationen

Standard-SMILES: Brc1ccc2[nH]c3ccccc3c2c1
InChIKey: LTBWKAYPXIIVPC-UHFFFAOYSA-N
Summenformel: C12H8BrN
Durchschnittliche Molmasse: 246,1 g/mol
Monoisotopische Masse: 244,98401136

Namen und Bezeichner

Bevorzugter Name: 3-Bromocarbazole
IUPAC: 3-bromo-9H-carbazole
Englischer Name: 3-Bromo-9H-carbazole
Summenformel: C12H8BrN
Molmasse: 246.1

Namen und Synonyme

3-BromocarbazoleRefChem:932273-bromo-9H-carbazole1592-95-69H-carbazole, 3-bromo-MFCD00222621NSC 743893-BROMO-9H-CARBAZOLE;2-bromo-9H-carbazole;3-BROMOCARBAZOLENSC743893Bromo-9H-carbazoleMaybridge1_0043119H-?Carbazole, 3-?bromo-

Weitere Namen anzeigen

2-bromo-9H-carbazole3-broMidecarbazoleCarbazole, 3-bromo-3- broMinecarbazole3-Bromo-9H-carbazoL3-Bromocarbazole >3-BROMO-9H-CARBAZOLE3-BroMocarbazole (3BC)

SCHEMBL262450orb29400523-Bromocarbazole, 97% (GC)CHEMBL5088566SCHEMBL30388549HMS553L23DTXSID00936072CCG-15092

Datenbank-Bezeichner

CAS: 1592-95-6
PubChem CID: 252446
DTXSID: DTXSID00936072
ChEMBL: CHEMBL5088566
EC Number: 679-545-7
Nikkaji: J848.336A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 15,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 218

Physikochemische Eigenschaften

Schmelzpunkt: 195 °C · 195 °C
Siedepunkt: 160 ℃/6mm · 160℃/6mm
Dichte: 1.617 · 1.617±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 16.43 · 16.43±0.30(Predicted)
Aggregatzustand: Solid
Farbe: White
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C12H8BrN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H
InChIKey: LTBWKAYPXIIVPC-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C2=C1C=CC(Br)=C2
EPA chemische Informationen: 3 · 3-Bromocarbazole (1592-95-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-37/39-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Bromocarbazole is used as a intermediate for organic light-emitting diode(OLED) and pharmaceutical.

Darstellung · 1 Eintrag

synthetische3-Bromocarbazole synthesis: A solution of N-bromosuccinimide (1.1g, 5.98mmol) in dimethylformamide was added dropwise to a solution of carbazole (1, 1g, 5.96mmol) in dimethylformamide (15mL) at 0°C. The reaction mixture was then stirred at room temperature for 24h. The reaction was poured into distilled water to give a cream coloured precipitate. The precipitate was filtered off under vacuum and washed with distilled water (3 × 20mL). The precipitate was dissolved in ethyl acetate, dried with sodium sulfate and filtered. Upon concentration under reduced pressure the crude product was obtained as a brown solid. After crystallisation of the crude product with chloroform, the pure 3-Bromo-9H-carbazole(692 mg, 47%) was obtained as white crystals. Rf (ethyl acetate/hexane, 1:6 v/v): 0.43; melting point: 200–201°C.