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| CAS No.: | 97511-05-2 |
|---|---|
| Name: | 4-BROMODIBENZOTHIOPHENE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C12H7BrS |
| Molecular Weight: | 263.158 |
| 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 |
| PSA: | 28.24000 |
| LogP: | 4.81700 |
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- 132-65-0
dibenzothiophene
- 97511-05-2
4-bromodibenzothiophene
| Conditions | Yield |
|---|---|
| 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% |
- 97511-05-2
4-bromodibenzothiophene
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| In acetonitrile Quantum yield; Photolysis; |
- 92-52-4
biphenyl
- 97511-05-2
4-bromodibenzothiophene
| Conditions | Yield |
|---|---|
| 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
| Conditions | Yield |
|---|---|
| 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
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 120℃; for 3h; Suzuki Coupling; | 99% |
- 97511-05-2
4-bromodibenzothiophene
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In methanol; water; toluene for 18h; Suzuki Coupling; Inert atmosphere; Reflux; | 99% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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% |
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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