2-Bromo-4-tert-butylphenol supplier

Name
2-BROMO-4-TERT-BUTYLPHENOL
EINECS 218-602-9
CAS No. 2198-66-5
Article Data47
CAS DataBase
Density 1.341 g/cm³
Solubility
Melting Point 51°C(lit.)
Formula C₁₀H₁₃BrO
Boiling Point 245.9 °C at 760 mmHg
Molecular Weight 229.117
Flash Point 102.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Phenol,2-bromo-4-tert-butyl- (6CI,7CI);4-tert-Butyl-2-bromophenol;NSC 2360;
PSA 20.23000
LogP 3.45220

Synthetic route

: 98-54-4
para-tert-butylphenol

: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
With bromine	100%
With bromine In dichloromethane at 20 - 40℃; for 20h;	100%
With bromine In tetrachloromethane; chloroform at 0℃; Inert atmosphere;	100%

: 98-54-4
para-tert-butylphenol

A: 98-22-6
2,6-dibromo-4-tert-butylphenol

B: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
Stage #1: para-tert-butylphenol With toluene-4-sulfonic acid In methanol for 0.166667h; Stage #2: With N-Bromosuccinimide In methanol for 0.416667h;	A n/a B 90%
With N-Bromosuccinimide In water at 20℃; for 8h;
With hydrogen bromide; dihydrogen peroxide In ethanol; water for 24h; Reagent/catalyst; Solvent; Green chemistry; Overall yield = 88 %; Overall yield = 1.35 g;
With perchloric acid; 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetraphenylporphyrinato oxovanadium(IV); dihydrogen peroxide; potassium bromide In water at 20℃; for 0.5h; Catalytic behavior; Reagent/catalyst;

: 98-53-3
4-tercbutyl-cyclohexanone

: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
With diethyl dibromomalonate at 100℃; for 48h; Bromination; aromatization;	76%

: 117615-48-2
6-Bromo-4-tert-butyl-cyclohexa-2,4-dienone

: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
In dichloromethane for 0.25h; Irradiation;

p-tert-butyl-phenol sodium: p-tert-butyl-phenol sodium

: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
With carbon disulfide; bromine

: 108-95-2
phenol

: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: bei Siedetemperatur 2: tetrachloromethane; bromine / 0 °C View Scheme

aqueous Na2SO3: aqueous Na2SO3

: 98-54-4
para-tert-butylphenol

: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
With bromine; sodium hydrogencarbonate In chloroform

: 98-54-4
para-tert-butylphenol

: 76-05-1
trifluoroacetic acid

A: 2198-66-5
2-bromo-4-tert-butylphenol

B: C12H13F3O2

Conditions

Conditions	Yield
With copper(I) bromide at 20℃; for 6h;	A 10 %Chromat. B 35 %Chromat.

...Expand

: 98-54-4
para-tert-butylphenol

A: 3056-64-2
4-(tert-butyl)phenyl acetate

B: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
With copper(I) bromide In acetic acid at 80℃; for 6h;	A 15 %Chromat. B 47 %Chromat.

: 96-76-4
2,4-di-tert-Butylphenol

A: 2198-66-5
2-bromo-4-tert-butylphenol

B: C12H13F3O2

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: copper dichloride / formic acid / 6 h / 80 °C 2: copper(I) bromide / 6 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: sodium chloride / 6 h / 20 °C 2: copper(I) bromide / 6 h / 20 °C View Scheme

: 96-76-4
2,4-di-tert-Butylphenol

A: 3056-64-2
4-(tert-butyl)phenyl acetate

B: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: copper dichloride / formic acid / 6 h / 80 °C 2: copper(I) bromide / acetic acid / 6 h / 80 °C View Scheme
Multi-step reaction with 2 steps 1: sodium chloride / 6 h / 20 °C 2: copper(I) bromide / acetic acid / 6 h / 80 °C View Scheme

: 96-76-4
2,4-di-tert-Butylphenol

: 2198-66-5
2-bromo-4-tert-butylphenol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: copper dichloride / formic acid / 6 h / 80 °C 2: copper(I) bromide / acetic acid / 6 h / 80 °C View Scheme
Multi-step reaction with 2 steps 1: sodium chloride / 6 h / 20 °C 2: copper(I) bromide / acetic acid / 6 h / 80 °C View Scheme

: 2198-66-5
2-bromo-4-tert-butylphenol

: 74-88-4
methyl iodide

: 41280-65-3
2-bromo-4-tert-butylanisole

Conditions

Conditions	Yield
With potassium carbonate In acetone for 22h; Inert atmosphere; Reflux;	100%
With potassium carbonate In acetone Reflux;	97%
With potassium carbonate In acetone at 65℃; for 20h; Inert atmosphere;	16.1 g

: 2198-66-5
2-bromo-4-tert-butylphenol

: 76513-69-4
(2-trimethylethylsilylethoxy)methyl chloride

: (2-((2-bromo-4-(tert-butyl)phenoxy)methoxy)ethyl)trimethylsilane

Conditions

Conditions	Yield
With N,N-diethyl-N-isopropylamine In dichloromethane at 0 - 20℃;	98%

: 2198-66-5
2-bromo-4-tert-butylphenol

: 159591-91-0
2-deutero-4-tert-butylphenol

Conditions

Conditions	Yield
Stage #1: 2-bromo-4-tert-butylphenol With n-butyllithium In diethyl ether at -78 - 20℃; Inert atmosphere; Stage #2: With water-d2 In diethyl ether Inert atmosphere;	97%

: 2198-66-5
2-bromo-4-tert-butylphenol

: 100-39-0
benzyl bromide

: 52458-11-4
1-benzyloxy-2-bromo-4-tert-butylbenzene

Conditions

Conditions	Yield
With potassium carbonate In acetone for 48h; Heating;	96%
With potassium carbonate In acetone for 3h; Inert atmosphere; Reflux;	94%

: 2198-66-5
2-bromo-4-tert-butylphenol

: 105-36-2
ethyl bromoacetate

: 953091-05-9
(2-bromo-4-tert-butyl-phenoxy)-acetic acid ethyl ester

Conditions

Conditions	Yield
With caesium carbonate In acetonitrile at 20℃;	96%

: 629-04-9
1-Bromoheptane

: 2198-66-5
2-bromo-4-tert-butylphenol

: 65456-43-1
2-bromo-4-tert-butylphenyl heptyl ether

Conditions

Conditions	Yield
With potassium carbonate In acetone	85%

: 2198-66-5
2-bromo-4-tert-butylphenol

: 232618-88-1
(1R,8S)-1-(dimethylamino)-2-phenyl-2,7-diaza-1-phosphabicyclo[3.3.0]octane

: 887280-31-1
(2R,5S)-2-(2-bromo-4-tert-butylphenoxy)-3-phenyl-1,3-diaza-2-phosphabicyclo[3.3.01,5]octane

Conditions

Conditions	Yield
In toluene for 1h;	85%

: 88333-03-3, 10340-91-7
Benzyl isocyanide

: 2198-66-5
2-bromo-4-tert-butylphenol

: 8-(tert-butyl)-2,3-diphenylbenzofuro[2,3-b]pyrazine

Conditions

Conditions	Yield
With potassium phosphate In 1,4-dioxane at 130℃; for 8h; chemoselective reaction;	85%

: 2198-66-5
2-bromo-4-tert-butylphenol

: 98-80-6
phenylboronic acid

: 577-92-4
4-tert-butyl-2-phenylphenol

Conditions

Conditions	Yield
With potassium hydrogenphosphate trihydrate; 2C2H3O2(1-)2C6H7N3O2(2-)2Na(1+)*Pd(2+) In methanol; water at 70℃; for 2.5h; Suzuki coupling;	84%
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water Suzuki Coupling; Reflux;	64%
With 2 mol-% Pd/C; cesium fluoride In water at 80℃; for 2.5h; Suzuki-Miyaura Coupling; Schlenk technique;	36%
With palladium diacetate; diisopropylamine In water at 100℃; Suzuki-Miyaura Coupling;

: 2198-66-5
2-bromo-4-tert-butylphenol

: 870-63-3
prenyl bromide

: 2-bromo-4-(tert-butyl)-1-((3-methylbut-2-en-1-yl)oxy)benzene

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 60℃; Schlenk technique;	83%

: 2198-66-5
2-bromo-4-tert-butylphenol

: 106-95-6
allyl bromide

: 872195-32-9
1-(allyloxy)-2-bromo-4-(tert-butyl)benzene

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 23 - 27℃; for 24h; Inert atmosphere; Schlenk technique; Glovebox;	82%
With potassium carbonate In acetone Reflux;

: 666-52-4
[(2)H6]acetone

: 2198-66-5
2-bromo-4-tert-butylphenol

: 4-(tert-butyl)-2-(2-hydroxypropan-2-yl-1,1,1,3,3,3-d6)phenol

Conditions

Conditions	Yield
With n-butyllithium In tert-butyl methyl ether Solvent; Inert atmosphere;	82%

: 2198-66-5
2-bromo-4-tert-butylphenol

A: 95-56-7
2-hydroxybromobenzene

B: 98-51-1
4-tert-butyltoluene

Conditions

Conditions	Yield
With Nafion-H; toluene for 8h; Heating;	A 80% B 83 % Chromat.

: 2198-66-5
2-bromo-4-tert-butylphenol

: 108-88-3
toluene

A: 95-56-7
2-hydroxybromobenzene

B: 98-51-1
4-tert-butyltoluene

Conditions

Conditions	Yield
With Nafion-H for 8h; Heating;	A 80% B 83 % Chromat.

...Expand

: 2198-66-5
2-bromo-4-tert-butylphenol

: 124-41-4
sodium methylate

: 37987-27-2
4-t-butyl-2-methoxyphenol

Conditions

Conditions	Yield
With copper dichloride In N,N-dimethyl-formamide for 1.5h; Heating;	80%
With copper dichloride In N,N-dimethyl-formamide for 4.5h; Reflux;	79%

: 2198-66-5
2-bromo-4-tert-butylphenol

: cesium trifluoromethanethiolate

: 5-(tert-butyl)-2,2-difluorobenzo[d][1,3]oxathiole

Conditions

Conditions	Yield
With copper(l) iodide; 1,10-Phenanthroline; cesium fluoride In acetonitrile at 100℃; for 4h; Inert atmosphere; Glovebox; Sealed tube;	80%

: 34091-69-5, 34093-70-4, 104696-00-6
(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)benzene

: 2198-66-5
2-bromo-4-tert-butylphenol

: 1565868-53-2
5-tert-butyl-2-phenyl-3-(trifluoromethyl)benzofuran

Conditions

Conditions	Yield
With palladium diacetate; caesium carbonate; XPhos In N,N-dimethyl-formamide at 140℃; for 36h; Inert atmosphere; Schlenk technique;	79%

: 2198-66-5
2-bromo-4-tert-butylphenol

: ethyl 2,4-bis(chloromethyl)-6-iodoquinoline-3-carboxylate

: 2,4‑bis((2‑bromo‑4‑(tert‑butyl)phenoxy)methyl)‑6‑iodoquinoline‑3‑carboxylic acid

Conditions

Conditions	Yield
Stage #1: 2-bromo-4-tert-butylphenol; ethyl 2,4-bis(chloromethyl)-6-iodoquinoline-3-carboxylate With potassium carbonate In acetonitrile for 5h; Reflux; Stage #2: With potassium hydroxide In ethanol; water for 3h; Microbiological reaction;	79%

: 2198-66-5
2-bromo-4-tert-butylphenol

: 60696-83-5
methanesulfonic acid 2-(2-methoxyethoxy)ethyl ester

: 1407968-87-9
2-bromo-4-tert-butyl-1-[2-(2-methoxyethoxy)ethoxy]benzene

Conditions

Conditions	Yield
With caesium carbonate In acetonitrile for 48h; Reflux;	76.1%

2-Bromo-4-tert-butylphenol Specification

The Phenol,2-bromo-4-(1,1-dimethylethyl)-, with CAS registry number 2198-66-5, has the systematic name of 2-bromo-4-tert-butylphenol. Besides this, it is also called 4-tert-butyl-2-bromophenol. And the chemical formula of this chemical is C₁₀H₁₃BrO.

Physical properties of Phenol,2-bromo-4-(1,1-dimethylethyl)-: (1)ACD/LogP: 4.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.16; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 851.67; (6)ACD/BCF (pH 7.4): 806.63; (7)ACD/KOC (pH 5.5): 4355.12; (8)ACD/KOC (pH 7.4): 4124.8; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 54.21 cm³; (15)Molar Volume: 170.7 cm³; (16)Polarizability: 21.49×10^-24cm³; (17)Surface Tension: 36.9 dyne/cm; (18)Density: 1.341 g/cm³; (19)Flash Point: 102.5 °C; (20)Enthalpy of Vaporization: 50.25 kJ/mol; (21)Boiling Point: 245.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0179 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-tert-butyl-phenol. This reaction will need reagent Br₂.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(ccc1O)C(C)(C)C
(2)InChI: InChI=1/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
(3)InChIKey: FFRLMQPMGIMHHQ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C10H13BrO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3
(5)Std. InChIKey: FFRLMQPMGIMHHQ-UHFFFAOYSA-N

Product Name

2-BROMO-4-TERT-BUTYLPHENOL

Synthetic route

2-Bromo-4-tert-butylphenol Specification

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