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| CAS No.: | 1028647-93-9 |
|---|---|
| Name: | 3-(4-Bromophenyl)-9-phenyl-9H-Carbazole |
| Article Data: | 59 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C24H16BrN |
| Molecular Weight: | 398.302 |
| Synonyms: | 3-(4-bromophenyl)-N-phenyl-9H-Carbazole; |
| EINECS: | 807-969-6 |
| Density: | 1.329 g/cm3 |
| Melting Point: | 136.0 to 140.0 °C |
| Boiling Point: | 560.518 °C at 760 mmHg |
| Flash Point: | 292.791 °C |
| Solubility: | N/A |
| Appearance: | N/A |
| Hazard Symbols: | N/A |
| Risk Codes: | N/A |
| Safety: | |
| Transport Information: | N/A |
| PSA: | 4.93000 |
| LogP: | 7.21320 |
N-phenyl-9H-carbazol-3-boronic acid
1,4-bromoiodobenzene
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 60℃; for 3h; | 92% |
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In water; toluene at 90℃; for 8h; Inert atmosphere; | 88% |
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran for 24h; Reflux; | 78% |
N-phenyl-9H-carbazol-3-boronic acid
1.4-dibromobenzene
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 1,1'-bis-(diphenylphosphino)ferrocene; sodium t-butanolate In toluene at 110℃; for 8h; Inert atmosphere; | 85.6% |
1,4-bromoiodobenzene
9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)-9H-carbazole
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; toluene for 12h; Inert atmosphere; Reflux; | 81% |
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; toluene for 12h; Inert atmosphere; Reflux; | 81% |
| With tetrakis(triphenylphosphine) palladium(0); sodium hydroxide In tetrahydrofuran; water at 80℃; Suzuki Coupling; | 77% |
3-bromo-9-phenyl-9H-carbazole
1,4-bromoiodobenzene
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| Stage #1: 1,4-bromoiodobenzene With iodine; magnesium In tetrahydrofuran for 2h; Inert atmosphere; Reflux; Stage #2: 3-bromo-9-phenyl-9H-carbazole at 50 - 85℃; for 16h; Inert atmosphere; | 77.4% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With iodine; magnesium In tetrahydrofuran for 1h; Inert atmosphere; Reflux; Stage #2: 1,4-bromoiodobenzene at 50 - 85℃; for 16h; Inert atmosphere; | 75.3% |
4-Bromophenylboronic acid
3-iodo-9-phenyl-9H-carbazole
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 65℃; for 7h; | 76% |
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 65℃; for 7h; | 76% |
| With potassium carbonate; palladium diacetate; tris-(o-tolyl)phosphine In 1,2-dimethoxyethane; water at 80℃; for 9.5h; Suzuki Coupling; | 49% |
N-phenyl-9H-carbazol-3-boronic acid
1,4-bromoiodobenzene
A
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| With potassium carbonate; palladium diacetate; tris-(o-tolyl)phosphine In ethanol; water; toluene at 80℃; for 6h; Suzuki-Miyaura Coupling; Inert atmosphere; | A 75% B n/a |
| With potassium carbonate; palladium diacetate; tris-(o-tolyl)phosphine In ethanol; water; toluene at 80℃; for 6h; Inert atmosphere; |
3-iodo-9-phenyl-9H-carbazole
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: n-butyllithium / toluene; hexane; diethyl ether / 1 h / -45 - -5 °C / Inert atmosphere 1.2: 2 h / -45 °C 1.3: 20 °C 2.1: sodium carbonate / tetrakis(triphenylphosphine) palladium(0) / toluene; water / 10 h / Reflux; Inert atmosphere View Scheme | |
| Multi-step reaction with 2 steps 1.1: n-butyllithium / toluene; hexane; diethyl ether / 1 h / -45 - -5 °C / Inert atmosphere 1.2: 2 h / -45 °C / Inert atmosphere 1.3: 20 °C / Inert atmosphere 2.1: sodium carbonate / tetrakis(triphenylphosphine) palladium(0) / toluene; water / 10 h / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 2 steps 1.1: n-butyllithium / toluene; hexane / 1 h / -45 - -5 °C / Inert atmosphere 1.2: 2 h / -45 °C 1.3: 20 °C 2.1: sodium carbonate / tetrakis(triphenylphosphine) palladium(0) / toluene; water / 10 h / Inert atmosphere; Reflux View Scheme |
N-phenylcarbazole
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: potassium iodide; sulfuric acid; potassium iodate / ethanol / 2 h / 75 °C 2.1: n-butyllithium / toluene; hexane; diethyl ether / 1 h / -45 - -5 °C / Inert atmosphere 2.2: 2 h / -45 °C 2.3: 20 °C 3.1: sodium carbonate / tetrakis(triphenylphosphine) palladium(0) / toluene; water / 10 h / Reflux; Inert atmosphere View Scheme | |
| Multi-step reaction with 3 steps 1.1: potassium iodide; sulfuric acid; potassium iodate / ethanol / 2 h / 75 °C 2.1: n-butyllithium / toluene; hexane; diethyl ether / 1 h / -45 - -5 °C / Inert atmosphere 2.2: 2 h / -45 °C / Inert atmosphere 2.3: 20 °C / Inert atmosphere 3.1: sodium carbonate / tetrakis(triphenylphosphine) palladium(0) / toluene; water / 10 h / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 3 steps 1.1: potassium iodide; sulfuric acid; potassium iodate / ethanol / 2 h / 75 °C 2.1: n-butyllithium / toluene; hexane / 1 h / -45 - -5 °C / Inert atmosphere 2.2: 2 h / -45 °C 2.3: 20 °C 3.1: sodium carbonate / tetrakis(triphenylphosphine) palladium(0) / toluene; water / 10 h / Inert atmosphere; Reflux View Scheme |
3-bromo-9-phenyl-9H-carbazole
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 1 h / -73 °C / Inert atmosphere 1.2: 4 h / Inert atmosphere 2.1: potassium phosphate; triphenylphosphine; palladium diacetate / toluene; ethanol; water / 2 h / 75 °C / Inert atmosphere View Scheme | |
| Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / N,N-dimethyl-formamide / 24 h 2: tetrakis(triphenylphosphine) palladium(0); sodium hydroxide / tetrahydrofuran; water / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / N,N-dimethyl-formamide / 24 h 2: tetrakis(triphenylphosphine) palladium(0); sodium hydroxide / tetrahydrofuran; water / Reflux View Scheme |
3-bromo-9-phenyl-9H-carbazole
1.4-dibromobenzene
3-(4-bromophenyl)-9-phenyl-9H carbazole
| Conditions | Yield |
|---|---|
| With potassium carbonate; palladium In toluene at 80℃; for 12h; Inert atmosphere; |
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The 3-(4-Bromophenyl)-9-phenyl-9H-Carbazole, with the CAS registry number 1028647-93-9, has the molecular formula C24H16BrN. In addition, its molecular weight is 398.2945. Its systematic name is called 3-(4-bromophenyl)-9-phenyl-carbazole.
Physical properties of 3-(4-Bromophenyl)-9-phenyl-9H-Carbazole: (1)ACD/LogP: 8.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.218; (4)ACD/LogD (pH 7.4): 8.218; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 703901.313; (8)ACD/KOC (pH 7.4): 703901.313; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.67; (12)Molar Refractivity: 111.922 cm3; (13)Molar Volume: 299.596 cm3; (14)Surface Tension: 47.057 dyne/cm; (15)Density: 1.329 g/cm3; (16)Flash Point: 292.791 °C; (17)Enthalpy of Vaporization: 84.312 kJ/mol; (18)Boiling Point: 560.518 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)n2c3ccccc3c4c2ccc(c4)c5ccc(cc5)Br
(2)InChI: InChI=1/C24H16BrN/c25-19-13-10-17(11-14-19)18-12-15-24-22(16-18)21-8-4-5-9-23(21)26(24)20-6-2-1-3-7-20/h1-16H
(3)InChIKey: JEYLGFCAZBGCMC-UHFFFAOYAI
