ChemicalBook--->CAS DataBase List--->22439-61-8

22439-61-8

22439-61-8 Structure

22439-61-8 Structure
IdentificationBack Directory
[Name]

2-BROMODIBENZOTHIOPHENE
[CAS]

22439-61-8
[Synonyms]

DBT-Brc
2-DCDT-A
NSC 172586
2-Bromdibenzothiophene
2-BROMODIBENZOTHIOPHENE
Dibenzothiophene,2-bromo-
2-Bromodibenzothiophene >
2-broModibenzo[b,d]thiophene
2-BROMODIBENZOTHIOPHENE ISO 9001:2015 REACH
2-BroModibenzothiophene/ 2-BroModibenzothiophene
[EINECS(EC#)]

1308068-626-2
[Molecular Formula]

C12H7BrS
[MDL Number]

MFCD00089285
[MOL File]

22439-61-8.mol
[Molecular Weight]

263.15
Chemical PropertiesBack Directory
[Melting point ]

250-252℃
[Boiling point ]

387℃
[density ]

1.611
[Fp ]

188℃
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

DMSO (Sparingly), Ethyl Acetate (Slightly)
[form ]

Solid
[color ]

White to Off-White
[Water Solubility ]

Slightly soluble in water.
[InChI]

InChI=1S/C12H7BrS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
[InChIKey]

IJICRIUYZZESMW-UHFFFAOYSA-N
[SMILES]

C12=CC=C(Br)C=C1C1=CC=CC=C1S2
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[Safety Statements ]

24/25
[HS Code ]

29309090
Hazard InformationBack Directory
[Chemical Properties]

White solid
[Uses]

Used as intermediate for organic light-emitting diode(OLED) materials and pharmaceutical.
[Synthesis]

Dibenzothiophene

132-65-0

2-BROMODIBENZOTHIOPHENE

22439-61-8

9.2 g of dibenzothiophene was placed in a 500 mL three-necked round-bottomed flask and 150 mL of dichloroethane was added. The dibenzothiophene was dissolved under magnetic stirring and the temperature of the reaction system was adjusted to 10 °C. To the reaction system, 10.7 g of N-bromosuccinimide and 3 g of acidic clay (pH 3, measured as a 10% aqueous solution) were sequentially added for 6 hours. The amount of acidic clay was 32.6 wt% of the mass of dibenzothiophene. Upon completion of the reaction, 150 mL of 5% aqueous sodium bicarbonate was added to the reaction mixture, stirred for 1 h and left to stratify. The organic phase was washed twice with water, followed by spinning to remove all solvents to give the crude product as a solid.HPLC analysis (254 nm wavelength) showed 96.71 wt% of 2-bromodibenzothiophene in the crude product, 2.21 wt% of the by-product 2,7-dibromodibenzothiophene, and 0.01 wt% of unreacted dibenzothiophene. The crude product was dissolved in 300 mL of acetonitrile and heated to 82 °C to dissolve it completely. After slow cooling to 30 °C, the precipitated 2,7-dibromodibenzothiophene by-product was removed by filtration. The filtrate was vortexed to 310 mL and cooled to room temperature to precipitate a solid. The solid was collected by filtration to give 12.3 g of 2-bromodibenzothiophene in 93.18% yield and ≥99% purity.

[References]

[1] Alelaiwi S, et al. One-Pot Synthesis of Aminated Benzo-Fused Heterocycles and N-Substituted Dibenzothiophenes via Copper-Catalyzed Ullmann Type Reaction. ACS Omega, 2021; 6: 6009–6016.[2] Avila-Ortega A, et al. Living anionic polymerization of 2-vinyldibenzothiophene: Homopolymer and block copolymers with styrene. Journal of Polymer Science Part A: Polymer Chemistry, 2007; 45: 1993-2003.
Spectrum DetailBack Directory
[Spectrum Detail]

2-BROMODIBENZOTHIOPHENE(22439-61-8)1HNMR
2-BROMODIBENZOTHIOPHENE(22439-61-8)IR1
2-BROMODIBENZOTHIOPHENE(22439-61-8)IR2
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