1-Bromodibenzothiophene

Base Information

• Chemical Name: 1-Bromodibenzothiophene
• CAS No.: 65642-94-6
• Molecular Formula: C12H7BrS
• Molecular Weight: 263.158
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80470742
• Nikkaji Number: J2.273.420B
• Wikidata: Q82298905
• Mol file: 65642-94-6.mol

Synonyms:1-bromodibenzothiophene;65642-94-6;1-Bromodibenzo[b,d]thiophene;Dibenzothiophene, 1-bromo-;1-Bromo-dibenzothiophene;SCHEMBL7912643;DTXSID80470742;MFCD18451629;AKOS028113724;AS-58833;B5861;CS-0180907;T71185;3-BROMO-8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE;3-bromo-8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaene

Chemical Property of 1-Bromodibenzothiophene

Chemical Property:

• Melting Point: 84 °C
• Boiling Point: 386.6±15.0 °C(Predicted)
• PSA: 28.24000
• Density: 1.611±0.06 g/cm3(Predicted)
• LogP: 4.81700
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 261.94518
• Heavy Atom Count: 14
• Complexity: 218

Purity/Quality:

99.0% min ^*data from raw suppliers

1-Bromodibenzothiophene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=C(S2)C=CC=C3Br
• Uses: 1-Bromodibenzothiophene can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development processes and chemical production processes.

Technology Process of 1-Bromodibenzothiophene

There total 29 articles about 1-Bromodibenzothiophene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

2,3-diethynylbenzo[b]thiophene (198693-61-7) → 1-bromodibenzo[b,d]thiophene (65642-94-6)

Guidance literature:

With hydrogen bromide; platinum(II) chloride; In water; at 100 ℃; for 3h;

DOI:10.1021/jo0518295

Reference yield: 82.5%

1-bromo-4-dibenzothiophenamine hydrochloride → 1-bromodibenzo[b,d]thiophene (65642-94-6)

Guidance literature:

1-bromo-4-dibenzothiophenamine hydrochloride; With acetic acid; sodium nitrite; In water; at -5 - 5 ℃; for 1h;

With hypophosphorous acid; In water; at -5 - 20 ℃; for 49h;

Reference yield: 76.0%

2-fluorophenyl-2-iodophenyl thio ether (908242-65-9) + ethylene dibromide (106-93-4) → 1-bromodibenzo[b,d]thiophene (65642-94-6)

Guidance literature:

2-fluorophenyl-2-iodophenyl thio ether; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -78 ℃; for 1h;

ethylene dibromide; In tetrahydrofuran; pentane; at -78 - 20 ℃; for 1.5h;

upstream raw materials:

1-bromo-4-dibenzothiopheneamine

N-(1-nitro-dibenzothiophen-2-yl)-acetamide

2,3-diethynylbenzo[b]thiophene

2-fluorophenyl-2-iodophenyl thio ether

Downstream raw materials:

1-methyldibenzo[b,d]thiophene

Refernces

• 1、 -. "Novel hetero-cyclic compound and organic light emitting device comprising the same". . . Retrieved 2018/04/03.
• 2、 -. "COMPOUND FOR ORGANIC ELECTRONIC ELEMENT, ORGANIC ELECTRONIC ELEMENT USING THE SAME, AND AN ELECTRONIC DEVICE THEREOF". . . Retrieved 2016/10/07.