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| CAS No.: | 854952-58-2 |
|---|---|
| Name: | 9-Phenyl-9H-carbazol-3-ylboronic acid |
| Article Data: | 65 |
| Molecular Structure: | |
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| Formula: | C18H14BNO2 |
| Molecular Weight: | 287.126 |
| Synonyms: | Boronic acid, B-(9-phenyl-9H-carbazol-3-yl)-;9-phenyl-9H-carbazol-3-yl-3-boronic acid;(9-phenyl)carbazole-3-boronic acid; |
| EINECS: | 691-972-0 |
| Density: | 1.2 g/cm3 |
| Boiling Point: | 466 °C at 760 mmHg |
| Flash Point: | 235.6 °C |
| Solubility: | Slightly soluble in water. |
| PSA: | 45.39000 |
| LogP: | 2.46350 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
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- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
- 1153-85-1
3-bromo-9-phenyl-9H-carbazole
- 121-43-7
Trimethyl borate
- 7732-18-5
water
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran for 0.5h; Inert atmosphere; Stage #3: water With hydrogenchloride In tetrahydrofuran Inert atmosphere; | 90.2% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: Trimethyl borate at -78℃; Inert atmosphere; Stage #3: water With hydrogenchloride for 0.5h; Inert atmosphere; | 82.4% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran at -78 - 0℃; for 1h; Stage #2: Trimethyl borate In tetrahydrofuran at -78 - 20℃; for 12h; Stage #3: water With hydrogenchloride In tetrahydrofuran | 81% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran at -78 - 20℃; for 2h; Inert atmosphere; Stage #3: water With hydrogenchloride at 20℃; for 0.5h; | 67% |
- 1153-85-1
3-bromo-9-phenyl-9H-carbazole
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -80℃; for 1h; Inert atmosphere; Stage #2: With Trimethyl borate In tetrahydrofuran; hexane at -80 - 20℃; for 15h; Stage #3: With hydrogenchloride; water In tetrahydrofuran; hexane for 1h; | 86% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -80℃; for 1h; Stage #2: With Trimethyl borate In tetrahydrofuran; hexane at -80 - 20℃; for 15h; Stage #3: With hydrogenchloride In tetrahydrofuran; hexane; water at 20℃; | 86% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -78℃; Stage #2: With Triisopropyl borate In tetrahydrofuran; hexane at -78 - 20℃; Stage #3: With hydrogenchloride In tetrahydrofuran; hexane Further stages.; | 83% |
- 1153-85-1
3-bromo-9-phenyl-9H-carbazole
- 121-43-7
Trimethyl borate
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -80℃; for 1h; Stage #2: Trimethyl borate In tetrahydrofuran; hexane at -80 - 20℃; for 15h; Stage #3: With hydrogenchloride; water In tetrahydrofuran; hexane at 20℃; for 1h; | 86% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran at -80℃; Inert atmosphere; Stage #2: Trimethyl borate In tetrahydrofuran at -80 - 20℃; Stage #3: With hydrogenchloride; water In tetrahydrofuran at 20℃; for 1h; | 86% |
| With hydrogenchloride; n-butyllithium; magnesium sulfate In tetrahydrofuran; hexane; chloroform | 80% |
- 121-43-7
Trimethyl borate
- 29874-83-7
2-chloro-4-phenylquinazoline
- 7732-18-5
water
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-chloro-4-phenylquinazoline With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: Trimethyl borate at -78℃; Inert atmosphere; Stage #3: water With hydrogenchloride for 0.5h; Inert atmosphere; | 82.4% |
- 1153-85-1
3-bromo-9-phenyl-9H-carbazole
- 5419-55-6
Triisopropyl borate
- 7732-18-5
water
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In diethyl ether; hexane at -78℃; for 0.5h; Stage #2: Triisopropyl borate In diethyl ether; hexane at -78℃; Stage #3: water With hydrogenchloride In diethyl ether; hexane at 20℃; | 82% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In diethyl ether; hexane at -78℃; for 0.5h; Stage #2: Triisopropyl borate In diethyl ether; hexane at -78 - 20℃; Stage #3: water With hydrogenchloride In diethyl ether; hexane |
- 1153-85-1
3-bromo-9-phenyl-9H-carbazole
- 5419-55-6
Triisopropyl borate
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 3h; Inert atmosphere; Stage #2: Triisopropyl borate In tetrahydrofuran; hexane at 20℃; for 0.5h; Inert atmosphere; | 80% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran at -78℃; for 2h; Inert atmosphere; Stage #2: Triisopropyl borate In tetrahydrofuran at -78 - 20℃; Inert atmosphere; Stage #3: With hydrogenchloride; water In tetrahydrofuran at -10℃; Inert atmosphere; | 70% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Stage #2: Triisopropyl borate In tetrahydrofuran; hexane at 20℃; for 12h; Stage #3: With water In tetrahydrofuran; hexane | 67.33% |
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In diethyl ether; hexane at -78℃; for 0.5h; Stage #2: Triisopropyl borate In diethyl ether; hexane at -78 - 20℃; |
- 5419-55-6
Triisopropyl borate
- 7732-18-5
water
- 57103-20-5
3,6-dibromo-9-phenyl-9H-carbazole
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: Triisopropyl borate; 3,6-dibromo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -70 - -60℃; for 1h; Inert atmosphere; Stage #2: water With hydrogenchloride In tetrahydrofuran; hexane at -20℃; for 1h; Solvent; Inert atmosphere; | 77% |
- 121-43-7
Trimethyl borate
- 502161-03-7
3-iodo-9-phenyl-9H-carbazole
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-iodo-9-phenyl-9H-carbazole With magnesium In tetrahydrofuran at 75 - 80℃; for 12h; Stage #2: Trimethyl borate In tetrahydrofuran at 0℃; for 5h; Stage #3: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 2h; Cooling; | 76% |
| Stage #1: 3-iodo-9-phenyl-9H-carbazole With water; magnesium In tetrahydrofuran at 75 - 80℃; for 12h; Stage #2: Trimethyl borate In tetrahydrofuran at -20 - 0℃; for 5h; Stage #3: With hydrogenchloride In tetrahydrofuran at 0 - 20℃; for 2h; | 76% |
| Stage #1: 3-iodo-9-phenyl-9H-carbazole With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Stage #2: Trimethyl borate In tetrahydrofuran; hexane at -78 - 20℃; for 1h; Stage #3: With hydrogenchloride; water In tetrahydrofuran; hexane | 51% |
- 5419-55-6
Triisopropyl borate
- 502161-03-7
3-iodo-9-phenyl-9H-carbazole
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-iodo-9-phenyl-9H-carbazole With n-butyllithium In diethyl ether; hexane; toluene at -45 - -5℃; Inert atmosphere; Stage #2: Triisopropyl borate In diethyl ether; hexane; toluene at -45℃; for 2h; Stage #3: With hydrogenchloride; water In diethyl ether; hexane; toluene at 20℃; | 70% |
| Stage #1: 3-iodo-9-phenyl-9H-carbazole With n-butyllithium In diethyl ether; hexane; toluene at -45 - -5℃; for 1h; Inert atmosphere; Stage #2: Triisopropyl borate In diethyl ether; hexane; toluene at -45℃; for 2h; Stage #3: With hydrogenchloride; water In diethyl ether; hexane; toluene at 20℃; Product distribution / selectivity; | |
| Stage #1: 3-iodo-9-phenyl-9H-carbazole With n-butyllithium In diethyl ether; hexane; toluene at -45 - -5℃; for 1h; Inert atmosphere; Stage #2: Triisopropyl borate In diethyl ether; hexane; toluene at -45℃; for 2h; Inert atmosphere; Stage #3: With hydrogenchloride In diethyl ether; hexane; water; toluene at 20℃; Inert atmosphere; | |
| Stage #1: 3-iodo-9-phenyl-9H-carbazole With n-butyllithium In hexane; toluene at -45 - -5℃; for 1h; Inert atmosphere; Stage #2: Triisopropyl borate In hexane; toluene at -45℃; for 2h; Stage #3: With hydrogenchloride In hexane; water; toluene at 20℃; |
- 1153-85-1
3-bromo-9-phenyl-9H-carbazole
- 1776-66-5
triisopropylborane
- 7732-18-5
water
- 854952-58-2
N-phenyl-9H-carbazol-3-boronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-bromo-9-phenyl-9H-carbazole With n-butyllithium In diethyl ether; hexane at -78℃; for 0.5h; Stage #2: triisopropylborane In diethyl ether; hexane at -78 - 20℃; Stage #3: water With hydrogenchloride In diethyl ether; hexane | 70% |
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Specification
The systematic name of B-(9-phenyl-9H-carbazol-3-yl)boronic acid is (9-phenylcarbazol-3-yl)boronic acid. With the CAS registry number 854952-58-2, it is also named as (9-Phenyl-9H-carbazol-3-yl)boronic acid. In addition, its molecular formula is C18H14BNO2 and its molecular weight is 287.12.
The other characteristics of B-(9-phenyl-9H-carbazol-3-yl)boronic acid can be summarized as: (1)ACD/LogP: 5.57; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.57; (4)ACD/LogD (pH 7.4): 5.55; (5)ACD/BCF (pH 5.5): 10031.88; (6)ACD/BCF (pH 7.4): 9689.51; (7)ACD/KOC (pH 5.5): 25452.1; (8)ACD/KOC (pH 7.4): 24583.47; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 45.39 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 85.79 cm3; (15)Molar Volume: 238.6 cm3; (16)Polarizability: 34.01×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 235.6 °C; (20)Enthalpy of Vaporization: 76.67 kJ/mol; (21)Boiling Point: 466 °C at 760 mmHg; (22)Vapour Pressure: 1.74E-09 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc2c(c1)c3ccccc3n2c4ccccc4)(O)O
(2)InChI: InChI=1/C18H14BNO2/c21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-12,21-22H
(3)InChIKey: JWJQEUDGBZMPAX-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C18H14BNO2/c21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-12,21-22H
(5)Std. InChIKey: JWJQEUDGBZMPAX-UHFFFAOYSA-N