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97511-05-2

Basic Information
CAS No.: 97511-05-2
Name: Dibenzothiophene,4-bromo-
Molecular Structure:
Molecular Structure of 97511-05-2 (Dibenzothiophene,4-bromo-)
Formula: C12H7BrS
Molecular Weight: 263.15
Synonyms: 4-BROMODIBENZOTHIOPHENE
EINECS: 828-272-3
Density: 1.611 g/cm3
Melting Point: 85.0 to 89.0 °C
Boiling Point: 386.6 °C at 760 mmHg
Flash Point: 187.6 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 28.24000
LogP: 4.81700
Synthetic route
132-65-0

dibenzothiophene

97511-05-2

4-bromodibenzothiophene

Conditions
ConditionsYield
Stage #1: dibenzothiophene With n-butyllithium In tetrahydrofuran at -40 - 0℃; for 7h;
Stage #2: With ethylene dibromide In tetrahydrofuran at -78 - 20℃; for 12h;
95%
Stage #1: dibenzothiophene With n-butyllithium In tetrahydrofuran at -40 - 0℃; for 6h;
Stage #2: With ethylene dibromide In tetrahydrofuran at -78 - 20℃; for 14h;
71%
Stage #1: dibenzothiophene With n-butyllithium In tetrahydrofuran at -78 - 0℃;
Stage #2: With ethylene dibromide In tetrahydrofuran at -78 - 20℃; for 12h;
60%

3-bromo-2-(methylsulfinyl)-1,1‘-biphenyl

97511-05-2

4-bromodibenzothiophene

Conditions
ConditionsYield
Stage #1: 3-bromo-2-(methylsulfinyl)-1,1‘-biphenyl With trifluoroacetic acid at 20℃; for 24h;
Stage #2: With pyridine In water for 0.5h; Reflux;
88%
Stage #1: 3-bromo-2-(methylsulfinyl)-1,1‘-biphenyl With trifluorormethanesulfonic acid at 20℃; for 24h;
Stage #2: With pyridine In water for 0.5h; Reflux;
81%
Stage #1: 3-bromo-2-(methylsulfinyl)-1,1‘-biphenyl With trifluorormethanesulfonic acid In water at 20℃; for 24h;
Stage #2: With pyridine In water for 0.5h; Reflux;
81%

4-bromo-dibenzo[b,d]thiophene S-oxide

A

132-65-0

dibenzothiophene

B

1013-23-6

Dibenzothiophene sulfoxide

C

97511-05-2

4-bromodibenzothiophene

Conditions
ConditionsYield
In acetonitrile Quantum yield; Photolysis;
92-52-4

biphenyl

97511-05-2

4-bromodibenzothiophene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aluminium chloride; sulfur
2: butyl lithium; diethyl ether / Behandeln der Reaktionsloesung mit Brom-Dampf in Stickstoff-Strom
View Scheme
97511-05-2

4-bromodibenzothiophene

4-bromo-dibenzo[b,d]thiophene S-oxide

Conditions
ConditionsYield
With boron trifluoride diethyl etherate; 3-chloro-benzenecarboperoxoic acid In hexane; dichloromethane at -30℃; Inert atmosphere;99%
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -30℃; for 1.5h;50%
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 2h; Inert atmosphere;
97511-05-2

4-bromodibenzothiophene

168618-42-6

(2-methylsulfanylphenyl)boronic acid

4-[2-(methylthio)phenyl]dibenzothiophene

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 120℃; for 3h; Suzuki Coupling;99%
97511-05-2

4-bromodibenzothiophene

(2’-fluoro-[1,1’-biphenyl]2-yl)boronic acid

4-(2'-fluoro-[1,1'-biphenyl]-2-yl)dibenzo[b,d]thiophene

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In methanol; water; toluene for 18h; Suzuki Coupling; Inert atmosphere; Reflux;99%
97511-05-2

4-bromodibenzothiophene

98-80-6

phenylboronic acid

98251-31-1

4-phenyldibenzo[b,d]thiophene

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,2-dimethoxyethane; water at 80℃; for 24h; Inert atmosphere;97%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 100℃; for 18h; Inert atmosphere;84%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene Reflux;82%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene Reflux;82%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 80℃; for 3.5h;
97511-05-2

4-bromodibenzothiophene

73183-34-3

bis(pinacol)diborane

912824-84-1

2-(dibenzo[b,d]thiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Conditions
ConditionsYield
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane Reflux;95%
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In N,N-dimethyl-formamide at 90℃;90%
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In N,N-dimethyl-formamide at 120℃;80%
97511-05-2

4-bromodibenzothiophene

C39H33BN4O2

C45H28N4S

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12h; Inert atmosphere;95%
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 12h; Inert atmosphere;92%
109-99-9

tetrahydrofuran

97511-05-2

4-bromodibenzothiophene

2-(dibenzo[b,d]thiophen-4-yl)tetrahydrofuran

Conditions
ConditionsYield
With bis(acetylacetonate)nickel(II); 5,5'-dimethyl-2,2'-bipyridine; (4-methoxyphenyl)(4-(trifluoromethyl)phenyl)methanone; sodium carbonate at 20℃; for 60h; Schlenk technique; Inert atmosphere; Irradiation; chemoselective reaction;93%
97511-05-2

4-bromodibenzothiophene

C12H7BrO2S

Conditions
ConditionsYield
With dihydrogen peroxide; acetic acid In tetrahydrofuran at 80℃; for 2h;93%
97511-05-2

4-bromodibenzothiophene

62-53-3

aniline

1252914-52-5

N-(dibenzothiophene-4-yl)-N-phenyl-amine

Conditions
ConditionsYield
Stage #1: 4-bromodibenzothiophene; aniline With sodium t-butanolate In toluene for 1h; Inert atmosphere;
Stage #2: With tris-(dibenzylideneacetone)dipalladium(0); tri tert-butylphosphoniumtetrafluoroborate In toluene for 2h; Inert atmosphere; Reflux;
91%
With tri-tert-butyl phosphine; potassium tert-butylate; palladium diacetate In toluene at 100℃; for 10h; Inert atmosphere; Schlenk technique; Sealed tube;86%
With tri-tert-butyl phosphine; potassium tert-butylate; palladium diacetate In toluene at 100℃; for 7h; Schlenk technique; Inert atmosphere;77.8%
97511-05-2

4-bromodibenzothiophene

134-20-3

2-carbomethoxyaniline

methyl 2-(dibenzo[b,d]thiophen-4-ylamino)benzoate

Conditions
ConditionsYield
With palladium diacetate; caesium carbonate; bis[2-(diphenylphosphino)phenyl] ether In toluene at 110℃; Inert atmosphere;90%
Stage #1: 4-bromodibenzothiophene With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene for 3h;
Stage #2: 2-carbomethoxyaniline In toluene Reflux;
86.8%
With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene for 24h; Buchwald-Hartwig Coupling; Reflux; Inert atmosphere;
97511-05-2

4-bromodibenzothiophene

1010068-85-5

(6-phenyldibenzo[b,d]furan-4-yl)boronic acid

C30H18OS

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene Reflux;89%
97511-05-2

4-bromodibenzothiophene

374538-03-1

2-methoxycarbonylphenylboronic acid

C20H14O2S

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 95 - 100℃; Inert atmosphere;87.4%
97511-05-2

4-bromodibenzothiophene

24444-75-5

4-hydroxydibenzothiophene

Conditions
ConditionsYield
With tris-(dibenzylideneacetone)dipalladium(0); potassium hydroxide; tert-butyl XPhos In 1,4-dioxane; water at 100℃; for 16h;87%
With sodium hydroxide; copper In water at 240 - 260℃; for 24h; autoclave;72%
97511-05-2

4-bromodibenzothiophene

C32H21NS

C44H27NS2

Conditions
ConditionsYield
With tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate In toluene Inert atmosphere; Reflux;87%
97511-05-2

4-bromodibenzothiophene

1115640-18-0

(6-phenyldibenzo[b,d]thiophen-4-yl)boronic acid

C30H18S2

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene Reflux;86%
97511-05-2

4-bromodibenzothiophene

C36H21NS4

C48H27NS5

Conditions
ConditionsYield
With copper; potassium carbonate In nitrobenzene for 16h; Inert atmosphere; Reflux;85%
97511-05-2

4-bromodibenzothiophene

106-45-6

para-thiocresol

113525-43-2

4-(p-tolylthio)dibenzo[b,d]thiophene

Conditions
ConditionsYield
With nickel(II) bromide dimethoxyethane; 4,4'-di-tert-butyl-2,2'-bipyridine; lithium bromide In N,N-dimethyl-formamide at 20℃; for 6h; Electrochemical reaction;85%
97511-05-2

4-bromodibenzothiophene

3-chloro-6-(dibenzo[b,d]furan-4-yl)-9H-carbazole

3-chloro-6-(dibenzo[b,d]furan-4-yl)-9-(dibenzo[b,d]thiophen-4-yl)-9H-carbazole

Conditions
ConditionsYield
With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate In toluene at 110℃; for 4h;85%
97511-05-2

4-bromodibenzothiophene

7646-85-7

zinc(II) chloride

C12H7BrSZn

Conditions
ConditionsYield
With magnesium; fullerene-C60; lithium chloride In tetrahydrofuran; 1,2-dimethoxyethane at 25℃; for 1h; Schlenk technique; Inert atmosphere;84%
97511-05-2

4-bromodibenzothiophene

C36H23NOS

C48H29NOS2

Conditions
ConditionsYield
With tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate In toluene Reflux; Inert atmosphere;84%
97511-05-2

4-bromodibenzothiophene

1226810-15-6

2-(carbazol-9-yl)-9H-carbazole

9-(dibenzo[b,d]thiophen-4-yl)-9H-2,9'-bicarbazole

Conditions
ConditionsYield
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate In 5,5-dimethyl-1,3-cyclohexadiene for 24h; Reflux; Inert atmosphere;83%
97511-05-2

4-bromodibenzothiophene

197571-97-4

dibenzo[b,d]thiophene-4-carboxamide

Conditions
ConditionsYield
With 1H-imidazole; 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; ammonium chloride; N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 90℃; for 3h; Sealed tube;82%
97511-05-2

4-bromodibenzothiophene

121-43-7

Trimethyl borate

108847-20-7

4-dibenzothiophene boronic acid

Conditions
ConditionsYield
Stage #1: 4-bromodibenzothiophene With n-butyllithium In tetrahydrofuran at -78 - 0℃; for 1h;
Stage #2: Trimethyl borate In tetrahydrofuran at -78 - 20℃; for 12h;
82%
Stage #1: 4-bromodibenzothiophene With n-butyllithium In tetrahydrofuran for 2h; Cooling with acetone-dry ice;
Stage #2: Trimethyl borate In tetrahydrofuran at -78 - 0℃; for 1h;
Stage #3: With hydrogenchloride In tetrahydrofuran; water at 0 - 20℃; for 8h;
Stage #1: 4-bromodibenzothiophene With n-butyllithium at -78 - 0℃;
Stage #2: Trimethyl borate at -78 - 20℃;
Stage #3: With hydrogenchloride In water at 0 - 20℃;
97511-05-2

4-bromodibenzothiophene

C18H13NS2

C30H19NS3

Conditions
ConditionsYield
With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate In toluene for 6h; Inert atmosphere; Reflux;81%
97511-05-2

4-bromodibenzothiophene

4-(phenanthren-9-yl)aniline

C32H21NS

Conditions
ConditionsYield
With tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate In toluene Reflux; Inert atmosphere;81%
97511-05-2

4-bromodibenzothiophene

18628-07-4

9-(9H-carbazol-3-yl)-9H-carbazole

9-(dibenzo[b,d]thiophen-4-yl)-9H-3,9'-bicarbazole

Conditions
ConditionsYield
With copper(l) iodide; XPhos In 5,5-dimethyl-1,3-cyclohexadiene for 216h; Inert atmosphere; Reflux;81%
With potassium phosphate; copper(l) iodide; rac-diaminocyclohexane In 5,5-dimethyl-1,3-cyclohexadiene for 576h; Inert atmosphere; Reflux;81%
97511-05-2

4-bromodibenzothiophene

C45H36BN3O2

C51H31N3S

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene Reflux;80%
97511-05-2

4-bromodibenzothiophene

3-chloro-6-(dibenzo[b,d]furan-3-yl)-9H-carbazole

3-chloro-6-(dibenzo[b,d]furan-3-yl)-9-(dibenzo[b,d]thiophen-4-yl)-9H-carbazole

Conditions
ConditionsYield
With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate In toluene at 110℃; for 4h;80%
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  • 4-Bromodibenzothiophene CAS NO.97511-05-2

  • Casno:

    97511-05-2

    4-Bromodibenzothiophene CAS NO.97511-05-2

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  • Casno:

    97511-05-2

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  • 4-BROMODIBENZOTHIOPHENE

  • Casno:

    97511-05-2

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  • Casno:

    97511-05-2

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  • 4-BROMODIBENZOTHIOPHENE

  • Casno:

    97511-05-2

    4-BROMODIBENZOTHIOPHENE

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    Product Name: 4-BROMODIBENZOTHIOPHENE Synonyms: 4-DCDT-A;4-BROMODIBENZOTHIOPHENE;Dibenzothiophene,4-broMo-;4-Bromodibenzo[b,d]thiophene CAS: 97511-05-2 MF: C12H7BrS MW: 263.15 EINECS: 828-272-3 Product Cat

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    97511-05-2

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  • 4-Bromodibenzothiophene

  • Casno:

    97511-05-2

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  • Casno:

    97511-05-2

    4-BROMODIBENZOTHIOPHENE

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  • Casno:

    97511-05-2

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  • Casno:

    97511-05-2

    4-BROMODIBENZOTHIOPHENE

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  • Casno:

    97511-05-2

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  • Casno:

    97511-05-2

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    Product name: 4-Bromodibenzothiophene CAS No.:97511-05-2 Molecule Formula:C12H7BrS Molecule Weight:263.15 Purity: 99.0% Package: 25kg/drum Description:White crystalline powder Manufacture Standards:Enterprise Standard

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  • Casno:

    97511-05-2

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  • Casno:

    97511-05-2

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  • 4-BromodibenzothiopheneCAS NO.: 97511-05-2

  • Casno:

    97511-05-2

    4-BromodibenzothiopheneCAS NO.: 97511-05-2

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    97511-05-2

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    97511-05-2

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    97511-05-2

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  • Casno:

    97511-05-2

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  • Casno:

    97511-05-2

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  • Casno:

    97511-05-2

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  • Casno:

    97511-05-2

    Dibenzothiophene,4-bromo-

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  • 4-Bromodibenzothiophene

  • Casno:

    97511-05-2

    4-Bromodibenzothiophene

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    97511-05-2

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  • Casno:

    97511-05-2

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  • 4-Bromodibenzothiophene

  • Casno:

    97511-05-2

    4-Bromodibenzothiophene

    Min.Order: 1 Gram

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    Product Name 4-Bromodibenzothiophene CAS No. 97511-05-2 Purity 99% Appearance White powder

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Specification

The CAS register number of 4-Bromodibenzothiophene is 97511-05-2. It also can be called as Dibenzothiophene,4-bromo- and the systematic name about this chemical is 4-bromodibenzo[b,d]thiophene. The molecular formula about this chemical is C12H7BrS and the molecular weight is 263.15.

Physical properties about 4-Bromodibenzothiophene are: (1)ACD/LogP: 5.15; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.15; (4)ACD/LogD (pH 7.4): 5.15; (5)ACD/BCF (pH 5.5): 4845.1; (6)ACD/BCF (pH 7.4): 4845.1; (7)ACD/KOC (pH 5.5): 15119.35; (8)ACD/KOC (pH 7.4): 15119.35; (9)Polar Surface Area: 28.24Å2; (10)Index of Refraction: 1.772; (11)Molar Refractivity: 68.01 cm3; (12)Molar Volume: 163.3 cm3; (13)Polarizability: 26.96x10-24cm3; (14)Surface Tension: 56.9 dyne/cm; (15)Enthalpy of Vaporization: 61.07 kJ/mol; (16)Boiling Point: 386.6 °C at 760 mmHg; (17)Vapour Pressure: 7.78E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cccc1c3c(sc12)cccc3
(2)InChI: InChI=1/C12H7BrS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H
(3)InChIKey: GJXAVNQWIVUQOD-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C12H7BrS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H
(5)Std. InChIKey: GJXAVNQWIVUQOD-UHFFFAOYSA-N