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CAS No.: | 59247-47-1 |
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Name: | TERT-BUTYL-4-BROMOBENZOATE |
Article Data: | 38 |
Molecular Structure: | |
Formula: | C11H13BrO2 |
Molecular Weight: | 257.127 |
Synonyms: | 4-Bromobenzoicacid tert-butyl ester;tert-Butyl 4-bromobenzoate;tert-Butyl p-bromobenzoate; |
Density: | 1.331 g/cm3 |
Boiling Point: | 297 °C at 760 mmHg |
Flash Point: | 133.4 °C |
PSA: | 26.30000 |
LogP: | 3.40440 |
Conditions | Yield |
---|---|
In tetrahydrofuran at 0 - 20℃; for 2h; Inert atmosphere; | 100% |
In diethyl ether for 1h; Substitution; | 95% |
In tetrahydrofuran at -78 - 20℃; for 2h; | 95% |
Conditions | Yield |
---|---|
Stage #1: 1.4-dibromobenzene With n-butyllithium; butyl magnesium bromide In tetrahydrofuran; hexane; toluene at -5℃; Stage #2: di-tert-butyl dicarbonate In tetrahydrofuran; hexane; toluene at -5℃; Stage #3: With citric acid In tetrahydrofuran; hexane; toluene Further stages.; | 98% |
Stage #1: 1.4-dibromobenzene With n-butyllithium; butyl magnesium bromide In tetrahydrofuran; hexane; toluene at -5℃; for 1h; Inert atmosphere; Stage #2: di-tert-butyl dicarbonate In tetrahydrofuran; hexane; toluene at -5℃; for 2h; Inert atmosphere; | 98% |
Conditions | Yield |
---|---|
With copper(I) bromide In hexane at 50℃; for 5h; Inert atmosphere; | 89% |
Conditions | Yield |
---|---|
Stage #1: 4-Bromobenzoic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran at 25℃; Stage #2: potassium tert-butylate In tetrahydrofuran at 25℃; for 2h; | 89% |
tert.-butylhydroperoxide
4-Bromophenylacetonitrile
tert-butyl-4-bromobenzoate
Conditions | Yield |
---|---|
With Zr6(μ3-O)4(μ3-OH)4(OH)6(H2O)6(IDA)3; potassium hydroxide In acetonitrile at 80℃; for 10h; | 87% |
In water; acetonitrile at 60℃; for 16h; Molecular sieve; Schlenk technique; Inert atmosphere; | 83% |
Conditions | Yield |
---|---|
With 1H-imidazole; tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide In water at 80℃; for 7h; Green chemistry; chemoselective reaction; | 87% |
carbon monoxide
4-bromo-aniline
tert-butyl alcohol
tert-butyl-4-bromobenzoate
Conditions | Yield |
---|---|
Stage #1: 4-bromo-aniline With tetrafluoroboric acid; acetic acid; isopentyl nitrite In water at 20℃; for 0.0833333h; Stage #2: carbon monoxide; tert-butyl alcohol With Eosin Y at 18℃; under 37503.8 Torr; for 4h; Inert atmosphere; Darkness; Irradiation; | 79% |
Stage #1: 4-bromo-aniline With tetrafluoroboric acid; sodium nitrite In water at 0℃; for 0.75h; Stage #2: carbon monoxide; tert-butyl alcohol With sodium formate In acetonitrile at 20℃; under 37503.8 Torr; for 3h; | 146.6 mg |
Conditions | Yield |
---|---|
With pyridine In dichloromethane for 48h; Ambient temperature; | 78% |
With pyridine In dichloromethane for 48h; | 70% |
With n-butyllithium In diethyl ether; hexane Ambient temperature; | |
With pyridine In dichloromethane | 8.9 g (70%) |
Conditions | Yield |
---|---|
With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 20℃; for 2h; Inert atmosphere; | 66% |
Conditions | Yield |
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With dmap In tert-butyl alcohol at 40℃; | 63% |
With dmap In tert-butyl alcohol at 20℃; for 12h; Concentration; Time; | 62% |
With dmap In tert-butyl alcohol at 20℃; for 12h; Concentration; | 62% |
With dmap In tert-butyl alcohol at 50℃; | 21% |
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The tert-Butyl-4-bromobenzoate, with the CAS registry number 59247-47-1, is also known as Benzoic acid, 4-bromo-, 1,1-dimethylethyl ester. It belongs to the product categories of Aryl; Ester; Organohalides. This chemical's molecular formula is C11H13BrO2 and molecular weight is 256.01. Its IUPAC name is called tert-butyl 4-bromobenzoate.
Physical properties of tert-Butyl-4-bromobenzoate: (1)ACD/LogP: 4.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.18; (4)ACD/LogD (pH 7.4): 4.18; (5)ACD/BCF (pH 5.5): 878.4; (6)ACD/BCF (pH 7.4): 878.4; (7)ACD/KOC (pH 5.5): 4453.45; (8)ACD/KOC (pH 7.4): 4453.45; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.529; (13)Molar Refractivity: 59.58 cm3; (14)Molar Volume: 193 cm3; (15)Surface Tension: 37.2 dyne/cm; (16)Density: 1.331 g/cm3; (17)Flash Point: 133.4 °C; (18)Enthalpy of Vaporization: 53.68 kJ/mol; (19)Boiling Point: 297 °C at 760 mmHg; (20)Vapour Pressure: 0.00139 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)C1=CC=C(C=C1)Br
(2)InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
(3)InChIKey: BFJJYXUCGYOXDM-UHFFFAOYSA-N