tert-Butyl 4-bromobenzoate supplier

Name
TERT-BUTYL-4-BROMOBENZOATE
EINECS
CAS No. 59247-47-1
Article Data38
CAS DataBase
Density 1.331 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₃BrO₂
Boiling Point 297 °C at 760 mmHg
Molecular Weight 257.127
Flash Point 133.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Bromobenzoicacid tert-butyl ester;tert-Butyl 4-bromobenzoate;tert-Butyl p-bromobenzoate;
PSA 26.30000
LogP 3.40440

Synthetic route

: 865-47-4
potassium tert-butylate

: 586-75-4
4-chlorobenzoyl chloride

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

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%

: 106-37-6
1.4-dibromobenzene

: 24424-99-5
di-tert-butyl dicarbonate

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

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%

: 110-05-4
di-tert-butyl peroxide

: 1122-91-4
4-bromo-benzaldehyde

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
With copper(I) bromide In hexane at 50℃; for 5h; Inert atmosphere;	89%

: 586-76-5
4-Bromobenzoic acid

: 865-47-4
potassium tert-butylate

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

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%

: 75-91-2
tert.-butylhydroperoxide

: 16532-79-9
4-Bromophenylacetonitrile

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

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%

: 873-75-6
4-bromobenzenemethanol

: 75-65-0
tert-butyl alcohol

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
With 1H-imidazole; tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide In water at 80℃; for 7h; Green chemistry; chemoselective reaction;	87%

: 201230-82-2
carbon monoxide

: 106-40-1
4-bromo-aniline

: 75-65-0
tert-butyl alcohol

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

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

...Expand

: 586-75-4
4-chlorobenzoyl chloride

: 75-65-0
tert-butyl alcohol

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

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%)

: 6048-21-1
4-bromobenzoyl cyanide

: 75-65-0
tert-butyl alcohol

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 20℃; for 2h; Inert atmosphere;	66%

: 586-76-5
4-Bromobenzoic acid

: 24424-99-5
di-tert-butyl dicarbonate

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
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%

: 586-76-5
4-Bromobenzoic acid

: 75-65-0
tert-butyl alcohol

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
With dmap; di-tert-butyl dicarbonate at 20℃; for 12h;	62%
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In chloroform at 20℃; for 18h;	55%
With dmap; diisopropyl-carbodiimide In dichloromethane at 35℃; for 5h;	49 g

: 1450732-52-1
N-tert-butoxy-4-chlorobenzamide

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid; copper(ll) bromide In 1,4-dioxane at 70℃; for 3h;	51%
With N-Bromosuccinimide In toluene at 80℃; for 1h;	50%

: 619-42-1
4-methoxycarbonylphenyl bromide

: 865-48-5
sodium t-butanolate

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
In toluene at 80℃; for 0.25h; transesterification;

: 586-76-5
4-Bromobenzoic acid

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 3 h / 43 °C / Inert atmosphere 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / N,N-dimethyl-formamide / 48 h / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride; N,N-dimethyl-formamide / 1 h / Reflux 2: tetrahydrofuran / 1 h / 0 - 5 °C View Scheme
Multi-step reaction with 3 steps 1.1: thionyl chloride; N,N-dimethyl-formamide / 3 h / 60 °C 2.1: potassium carbonate / ethyl acetate; water 2.2: 4 h / 0 - 20 °C 3.1: N-Bromosuccinimide / toluene / 1 h / 80 °C View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride; N,N-dimethyl-formamide / 1 h / Inert atmosphere; Reflux; Schlenk technique 2: tetrahydrofuran / 0 °C View Scheme

: 82892-00-0
N-(4-bromobenzoyl)imidazole

: 75-65-0
tert-butyl alcohol

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide for 48h; Inert atmosphere;	2.15 g

: 586-75-4
4-chlorobenzoyl chloride

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: potassium carbonate / ethyl acetate; water 1.2: 4 h / 0 - 20 °C 2.1: N-Bromosuccinimide / toluene / 1 h / 80 °C View Scheme

: 75-91-2
tert.-butylhydroperoxide

: 1122-91-4
4-bromo-benzaldehyde

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
With 1,2,3-Benzotriazole; potassium iodide In water; 1,2-dichloro-ethane at 100℃; for 12h; High pressure;

: 16532-79-9
4-Bromophenylacetonitrile

: 59247-47-1
tert-butyl-4-bromobenzoate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: C56H53ClN3P2Ru(1+)*F6P(1-); tert.-butylhydroperoxide / benzene / 18 h / 40 °C / Inert atmosphere 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / dichloromethane / 2 h / 20 °C / Inert atmosphere View Scheme

: 59247-47-1
tert-butyl-4-bromobenzoate

: 774-65-2
benzoic acid tert-butyl ester

Conditions

Conditions	Yield
Stage #1: tert-butyl-4-bromobenzoate With sec.-butyllithium In tetrahydrofuran; hexane; cyclohexane at -58℃; for 0.000105556h; Stage #2: With tert-butyl alcohol In tetrahydrofuran; hexane; cyclohexane at -58℃; for 0.000638889h;	99%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 842132-50-7
(1,5-anhydro-2-deoxy-4,6-O-bis(tert-butylsilylidene)-3-O-triisopropylsilyl-D-arabino-hex-1-enitol)boronic acid pinacol ester

: 1384173-54-9
4-(1,5-anhydro-2-deoxy-4,6-O-di(tert-butyl)silanediyl-3-O-triisopropylsilyl-D-arabino-hex-1-enitolyl)benzoic acid tert-butyl ester

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In 1,2-dimethoxyethane; water for 4h; Reflux;	99%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 73183-34-3
bis(pinacol)diborane

: 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid tert-butyl ester

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; potassium acetate In 1,4-dioxane at 80℃; for 4.5h; Inert atmosphere;	98%
With meso-tetra(p-tolyl)porphinato-palladium(II); potassium acetate In 1,4-dioxane at 110℃; for 6h; Miyaura Borylation Reaction; chemoselective reaction;	85%
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane Inert atmosphere; Reflux; Schlenk technique;	80%

: 863015-82-1
1,3,4-oxathiazinane 3,3-dioxide

: 59247-47-1
tert-butyl-4-bromobenzoate

: 1609356-28-6
tert-butyl 4-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)benzoate

Conditions

Conditions	Yield
With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane at 100℃; for 2h; Buchwald-Hartwig Coupling; Inert atmosphere; Microwave irradiation;	98%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 944276-64-6
4-bromo-2-iodo-benzoic acid tert-butyl ester

Conditions

Conditions	Yield
Stage #1: tert-butyl-4-bromobenzoate In tetrahydrofuran; hexane; pentane at 20℃; for 3h; Stage #2: With iodine In tetrahydrofuran; hexane; pentane at 20℃; for 1h; Further stages.;	97%
Stage #1: tert-butyl-4-bromobenzoate In tetrahydrofuran at -20℃; for 1h; Stage #2: With iodine In tetrahydrofuran at 0 - 25℃; Further stages.;	71%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 4,5-dimethyl-9-phenyl-9H-fluoren-9-ol

: C32H30O3

Conditions

Conditions	Yield
With chloro(2’-amino-1,1’-biphenyl-2-yl)palladium(II) dimer; C60H54NO5P; sodium hydride In toluene at 80℃; for 12h; Inert atmosphere; enantioselective reaction;	97%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 3124-37-6
carbamic acid 2-trimethylsilylethyl ester

: 1257310-84-1
4-(2-trimethylsilanylethoxycarbonylamino)benzoic acid tert-butyl ester

Conditions

Conditions	Yield
With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane at 100℃; for 15h; Inert atmosphere; Sealed;	96%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 79-10-7
acrylic acid

: C14H16O4

Conditions

Conditions	Yield
With tributyl-amine; palladium diacetate; tris-(o-tolyl)phosphine In N,N-dimethyl acetamide at 100℃;	96%

: 256-96-2
dibenzoazepine

: 59247-47-1
tert-butyl-4-bromobenzoate

: tert-butyl 4-(5H-dibenzo[b,f]azepin-5-yl)benzoate

Conditions

Conditions	Yield
With C30H43O2PC13H12N(1-)CH3O3S(1-)*Pd(2+); lithium hexamethyldisilazane In 1,4-dioxane at 80℃; for 16h; Inert atmosphere;	94%

: 59247-47-1
tert-butyl-4-bromobenzoate

: (1S,4R,5R)-5-[(tert-butyldiphenylsilyl)oxy]-2-azabicyclo[2.2.1]heptan-3-one

: tert-butyl 4-[(1S,4R,5R)-5-[(tert-butyldiphenylsilyl)oxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane at 105℃;	94%

: 860032-57-1
4-(2-amino-2-methyl-propoxy)-phenylamine

: 59247-47-1
tert-butyl-4-bromobenzoate

: C21H28N2O3

Conditions

Conditions	Yield
With [(π-cinnamyl)Pd(tBuXPhos)]OTf In water at 45℃; for 20h;	94%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 2996-92-1
phenyl trimethylsiloxane

: 220333-86-8
biphenyl-4-carboxylic acid t-butyl ester

Conditions

Conditions	Yield
With potassium fluoride; propylene glycol; chloro-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]palladium In dichloromethane at 100℃; for 12h; Hiyama Coupling; Inert atmosphere;	94%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 100-46-9
benzylamine

: 386218-09-3
N-benzyl-4,4'-di-tert-butylcarboxydiphenylamine

Conditions

Conditions	Yield
With tri-tert-butyl phosphine; sodium t-butanolate; palladium diacetate In toluene at 50℃; for 17h;	93%

: 2-(hydroxydimethylsilyl)-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-indole sodium salt

: 59247-47-1
tert-butyl-4-bromobenzoate

: 2-(4-[(1,1-dimethylethoxy)carbonyl]phenyl)-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-indole

Conditions

Conditions	Yield
tri(tert-butyl)phosphine palladium complex In toluene at 50℃; for 12h;	93%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 4-(N-phenylamino)benzoic acid tert-butyl ester

: 1372812-49-1
N,N-di(4-(tert-butyl)benzoate)phenylamine

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butylphosphonium tetrafluoroborate; potassium tert-butylate In toluene at 20℃; for 2h;	93%
With tris-(dibenzylideneacetone)dipalladium(0); potassium tert-butylate; tri tert-butylphosphoniumtetrafluoroborate In toluene at 80℃; for 1h;	90%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 1327162-50-4
sodium (Z)-2-buten-1-yl-diethylsilanolate

: 1092390-68-5
4-(1-methyl-2-propen-1-yl)benzoic acid, 1,1-dimethylethyl ester

Conditions

Conditions	Yield
With dicyclohexyl(1,1-dimethylethyl)phosphine-trihydridoboron; bis(dibenzylideneacetone)-palladium(0) In toluene at 22 - 70℃; Inert atmosphere; Sealed tube;	91%

: 5388-11-4
3-benzyl-3H-quinazolin-4-one

: 59247-47-1
tert-butyl-4-bromobenzoate

: tert-butyl 4-(3-Benzyl-4-oxo-3,4-dihydroquinazolin-2-yl)benzoate

Conditions

Conditions	Yield
Stage #1: 3-benzyl-3H-quinazolin-4-one With copper(l) iodide; lithium tert-butoxide In N,N-dimethyl-formamide at 120℃; for 0.166667h; Microwave irradiation; Inert atmosphere; Sealed tube; Stage #2: tert-butyl-4-bromobenzoate With palladium diacetate; triphenylphosphine In N,N-dimethyl-formamide at 60 - 120℃; for 0.5h; Inert atmosphere; Microwave irradiation; Sealed tube; regiospecific reaction;	90%

Yield

Stage #1: 3-benzyl-3H-quinazolin-4-one With copper(l) iodide; lithium tert-butoxide In N,N-dimethyl-formamide at 120℃; for 0.166667h; Microwave irradiation; Inert atmosphere; Sealed tube;
Stage #2: tert-butyl-4-bromobenzoate With palladium diacetate; triphenylphosphine In N,N-dimethyl-formamide at 60 - 120℃; for 0.5h; Inert atmosphere; Microwave irradiation; Sealed tube; regiospecific reaction;

90%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 24313-88-0
3,4,5-Trimethoxyaniline

: C20H25NO5

Conditions

Conditions	Yield
With [(π-cinnamyl)Pd(tBuXPhos)]OTf In water at 45℃; for 26h;	90%

: 104-92-7
1-bromo-4-methoxy-benzene

: 59247-47-1
tert-butyl-4-bromobenzoate

: 944385-73-3
4-tert-butoxycarbonyl-4'-methoxy-1,1'-biphenyl

Conditions

Conditions	Yield
Stage #1: tert-butyl-4-bromobenzoate With chloro-trimethyl-silane; magnesium; ethylene dibromide; lithium chloride In tetrahydrofuran at 25℃; for 1h; Inert atmosphere; Stage #2: 1-bromo-4-methoxy-benzene With 1,1'-bis-(diphenylphosphino)ferrocene; caesium carbonate; palladium dichloride In ethanol; N,N-dimethyl-formamide at 65℃; for 12h; Suzuki-Miyaura cross coupling reaction; Inert atmosphere;	89%

Yield

Stage #1: tert-butyl-4-bromobenzoate With chloro-trimethyl-silane; magnesium; ethylene dibromide; lithium chloride In tetrahydrofuran at 25℃; for 1h; Inert atmosphere;
Stage #2: 1-bromo-4-methoxy-benzene With 1,1'-bis-(diphenylphosphino)ferrocene; caesium carbonate; palladium dichloride In ethanol; N,N-dimethyl-formamide at 65℃; for 12h; Suzuki-Miyaura cross coupling reaction; Inert atmosphere;

89%

: 59247-47-1
tert-butyl-4-bromobenzoate

: (1S,4R,5R)-5-[[5-cyclopropyl-3-(2-fluoro-6-methylphenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-3-one

: tert-butyl 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2-fluoro-6-methylphenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]benzoate

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane at 105℃;	89%

: 106-39-8
bromochlorobenzene

: 59247-47-1
tert-butyl-4-bromobenzoate

: 59816-85-2
2-allyl-5-methoxy-phenylamine

: 4-[1-(4-chlorophenyl)-6-methoxy-2,3-dihydro-1H-indol-2-ylmethyl]benzoic acid tert-butyl ester

Conditions

Conditions	Yield
Stage #1: bromochlorobenzene; 2-allyl-5-methoxy-phenylamine With tris(dibenzylideneacetone)dipalladium (0); johnphos; sodium t-butanolate In toluene at 80℃; Stage #2: tert-butyl-4-bromobenzoate With bis[2-(diphenylphosphino)phenyl] ether In toluene at 105℃;	88%

...Expand

: 59247-47-1
tert-butyl-4-bromobenzoate

: 106-95-6
allyl bromide

: tert-butyl 4-allylbenzoate

Conditions

Conditions	Yield
Stage #1: tert-butyl-4-bromobenzoate With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; TurboGrignard In tetrahydrofuran at -10℃; for 24h; Stage #2: allyl bromide With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone In tetrahydrofuran at 0℃; for 1h;	88%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 83947-56-2
4,4,5,5-tetramethyl-2-((E)-styryl)-[1,3,2]dioxaborolane

: tert-butyl 4-(1-phenylvinyl)benzoate

Conditions

Conditions	Yield
With trans-bis(triphenylphosphine)palladium dichloride; sodium carbonate In 1,4-dioxane; water at 90℃; for 18h; Inert atmosphere;	87.5%
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane at 90℃; for 18h; Inert atmosphere;	87.5%

: 59247-47-1
tert-butyl-4-bromobenzoate

: 1239384-08-7
butyl[2-(2-hydroxyprop-2-yl)phenyl]diisopropylsilane

A: 1239384-09-8
3,3-dimethyl-1,1-diisopropyl-1,3-dihydrobenzo[c][1,2]oxasilole

B: 1239384-28-1
4-butylbenzoic acid t-butyl ester

Conditions

Conditions	Yield
With 1,1'-bis-(diphenylphosphino)ferrocene; potassium phosphate; bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II) monohydrate; palladium diacetate In tetrahydrofuran at 100℃; for 1h; Inert atmosphere;	A 94 %Chromat. B 87%

...Expand

tert-Butyl 4-bromobenzoate Specification

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

Product Name

TERT-BUTYL-4-BROMOBENZOATE

Synthetic route

tert-Butyl 4-bromobenzoate Specification

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