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4-Bromodibenzothiophene

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Name

4-Bromodibenzothiophene

EINECS 828-272-3
CAS No. 97511-05-2 Density 1.611 g/cm3
PSA 28.24000 LogP 4.81700
Solubility N/A Melting Point 85.0 to 89.0 °C
Formula C12H7BrS Boiling Point 386.6 °C at 760 mmHg
Molecular Weight 263.158 Flash Point 187.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 97511-05-2 (Dibenzothiophene,4-bromo-) Hazard Symbols N/A
Synonyms

4-BROMODIBENZOTHIOPHENE

Article Data 15

4-Bromodibenzothiophene 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%

4-Bromodibenzothiophene 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

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