3-tert-Butylphenol supplier

Name
3-tert-Butylphenol
EINECS 209-553-4
CAS No. 585-34-2
Article Data40
CAS DataBase
Density 0.971 g/cm³
Solubility 2070 mg/L at 25 °C in water
Melting Point 44-46 °C(lit.)
Formula C₁₀H₁₄O
Boiling Point 240 °C at 760 mmHg
Molecular Weight 150.221
Flash Point 109.5 °C
Transport Information UN 2430
Appearance white to almost white crystalline powder
Safety 26-27-28-36/37/39-45
Risk Codes 34-20/21/22
Molecular Structure
Hazard Symbols C
Synonyms 3-t-butylphenol;3-tetr-butylphenol;m-tert-Butylphenol;Phenol,m-tert-butyl;m-t-butylphenol;3-tert-butyl-phenol;meta-tert-butylphenol;
PSA 20.23000
LogP 2.68970

Synthetic route

: 2,4‑diamino‑5‑hydroxy-tert-butylbenzene

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
Stage #1: 2,4‑diamino‑5‑hydroxy-tert-butylbenzene With sulfuric acid; copper(II) oxide In isopropyl alcohol at 60℃; for 0.5h; Stage #2: With sodium nitrite In water; isopropyl alcohol for 4h; Reagent/catalyst;	90.2%

: (+)-cis-(1S,2R)-3-t-butyl-3,5-cyclohexadiene-1,2-diol

A: 585-34-2
3-tert-butylphenyol

B: 88-18-6
2-tert-Butylphenol

Conditions

Conditions	Yield
With sodium hydroxide In water at 25℃;	A 87% B n/a

: 496-64-0
3-hydroxy-2-pyrone

: 20429-42-9
2-(tert-butyl)-1-nitroethene

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
With aluminum (III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In 1,2-dichloro-benzene at 150℃; for 16h; Inert atmosphere; Sealed tube;	85%

: 2-(3-(tert-butyl)phenoxy)pyridine

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
Stage #1: 2-(3-(tert-butyl)phenoxy)pyridine With methyl trifluoromethanesulfonate In toluene at 100℃; for 2h; Inert atmosphere; Stage #2: With sodium In methanol for 0.25h; Inert atmosphere; Reflux;	81%
Stage #1: 2-(3-(tert-butyl)phenoxy)pyridine With methyl trifluoromethanesulfonate In toluene at 100℃; for 24h; Inert atmosphere; Stage #2: With sodium In methanol for 0.25h; Reflux;	81%

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 18261-07-9
3-tert-butylfuran-2,5-dione

B: 98-54-4
para-tert-butylphenol

C: 3602-55-9
2-tert-butyl-1,4-benzoquinone

D: 585-34-2
3-tert-butylphenyol

E: 98-29-3
4-tert-Butylcatechol

Conditions

Conditions	Yield
With Fe2(N,N-bis(pyridin-2-ylmethyl)prop-2-yn-1-amine)2(μ2-Cl)2Cl2; dihydrogen peroxide In acetonitrile at 70℃; for 2h;	A 5% B 52% C 15% D 17% E 18%

...Expand

: 115-11-7
isobutene

: 108-95-2
phenol

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
aluminium trichloride at 80℃; molar ratio 1:1;	48.5%

: 253185-03-4, 253185-04-5
tert-butylbenzene

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
With water; copper(II) sulfate at 330℃;
Multi-step reaction with 3 steps 1.1: sulfuric acid; nitric acid / 2 h / 0 - 20 °C 2.1: Al#dotZn; sulfuric acid / water / 1 h / 90 °C 3.1: sulfuric acid; copper(II) oxide / isopropyl alcohol / 0.5 h / 60 °C 3.2: 4 h View Scheme

: 5369-19-7
3-tert-butylaniline

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
With sulfuric acid; sodium nitrite Eintragen des Reaktionsgemisches in wss. H2SO4 unter Einleiten von Wasserdampf;
Stage #1: 3-tert-butylaniline With sulfuric acid at 20 - 25℃; for 0.5h; Industrial scale; Stage #2: With sodium nitrite In water at 0℃; for 0.5h; Industrial scale; Stage #3: With sulfuric acid In water at 90℃; for 1h; Industrial scale;

: 108-90-7
chlorobenzene

: 513-36-0
isobutyryl chloride

A: 585-34-2
3-tert-butylphenyol

B: 88-18-6
2-tert-Butylphenol

Conditions

Conditions	Yield
With aluminium trichloride Erhitzen des Reaktionsprodukts mit wss. NaOH und Cu2O auf 250grad;

...Expand

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 98-54-4
para-tert-butylphenol

B: 585-34-2
3-tert-butylphenyol

C: 88-18-6
2-tert-Butylphenol

Conditions

Conditions	Yield
With hydrogen fluoride; boron trifluoride; dihydrogen peroxide at -60℃; for 0.5h; Product distribution;	A 56 % Chromat. B 14 % Chromat. C 30 % Chromat.
Stage #1: tert-butylbenzene With 6,7-dichlorobenzo[d][1,2]dioxine-1,4-dione Heating; Stage #2: With sodium hydrogencarbonate In methanol; water at 50℃; Overall yield = 59 %;
With [(smifH)2Fe](OTf)2; dihydrogen peroxide; barium(II) perchlorate In acetonitrile at 25℃; for 1.5h;	A n/a B n/a C 6 %Chromat.
With [(smifH)2Fe](OTf)2; dihydrogen peroxide In water; acetonitrile at 25℃; for 1.5h; Reagent/catalyst;	A n/a B n/a C 8.2 %Chromat.

...Expand

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 98-54-4
para-tert-butylphenol

B: 585-34-2
3-tert-butylphenyol

C: 88-18-6
2-tert-Butylphenol

D: 98-83-9
isopropenylbenzene

Conditions

Conditions	Yield
With oxygen in plasma generated by radiofrequency discharge; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 98-54-4
para-tert-butylphenol

B: 585-34-2
3-tert-butylphenyol

C: 88-18-6
2-tert-Butylphenol

D: 108-95-2
phenol

Conditions

Conditions	Yield
With helium; oxygen at -30℃; under 4 Torr; for 2h; Product distribution; Rate constant;

...Expand

: 98-54-4
para-tert-butylphenol

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
Ku-2-8chS at 100℃; for 73h; Equilibrium constant; Product distribution; other catalysis, other temperature, other time;
at 80 - 180℃; Equilibrium constant;
With aluminum (III) chloride at 80℃; for 5h; Green chemistry;

: 13189-51-0
3-(tert-butyl)phenyl acetate

A: 585-34-2
3-tert-butylphenyol

B: 64-19-7
acetic acid

Conditions

Conditions	Yield
With sodium hydroxide In water at 25℃; Rate constant;
With Carbonate buffer; β‐cyclodextrin In water; dimethyl sulfoxide at 25℃; Rate constant;

: 1138-52-9
3,5-Di-tert-butylphenol

: 108-95-2
phenol

A: 98-54-4
para-tert-butylphenol

B: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
aluminium trichloride at 180℃; for 2h; Equilibrium constant; Product distribution; other catalysis, other temperature, other time;
at 80 - 180℃; Equilibrium constant;

...Expand

: 5875-45-6
2,5-di-tert-butylphenol

: 108-95-2
phenol

A: 585-34-2
3-tert-butylphenyol

B: 88-18-6
2-tert-Butylphenol

Conditions

Conditions	Yield
Equilibrium constant;
at 80 - 180℃; Equilibrium constant;

...Expand

: 123-73-9
trans-Crotonaldehyde

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 98-54-4
para-tert-butylphenol

B: 585-34-2
3-tert-butylphenyol

C: 88-18-6
2-tert-Butylphenol

D: trans-crotonic acid-(4-tert-butyl-phenyl ester)

E: (E)-But-2-enoic acid 2-tert-butyl-phenyl ester

F: (E)-But-2-enoic acid 3-tert-butyl-phenyl ester

Conditions

Conditions	Yield
With peracetic acid; oxygen; VO(nbuac)2 In butanone under 760 Torr; for 14h; Product distribution; Ambient temperature; other benzenes, other catalysts, var. conditions;

...Expand

: 13189-51-0
3-(tert-butyl)phenyl acetate

: 7585-39-9, 130322-66-6, 130322-68-8
β-cyclodextrin

A: 585-34-2
3-tert-butylphenyol

B monoacetylated β-cyclodextrin: monoacetylated β-cyclodextrin

Conditions

Conditions	Yield
With Na2CO3 buffer; sodium hydrogencarbonate In water at 25℃; Rate constant;

...Expand

: 13189-51-0
3-(tert-butyl)phenyl acetate

: 55137-66-1
cyclohepta(6-N-methylformamido)amylose

A: 585-34-2
3-tert-butylphenyol

B monoacetylated Me-capped β-cyclodextrin: monoacetylated Me-capped β-cyclodextrin

Conditions

Conditions	Yield
With Na2CO3 buffer; sodium hydrogencarbonate In water at 25℃; Rate constant;

...Expand

: 14975-23-6
methylphosphine borane

: 51067-66-4
3-tert-Butyl-phenol anion

A: 585-34-2
3-tert-butylphenyol

B: CH7BP(1-)

Conditions

Conditions	Yield
at 57.84℃; Equilibrium constant; Gas phase;

...Expand

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 98-54-4
para-tert-butylphenol

B: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
With perchloric acid; 4C16H36N(1+)*HO40PV2W10(4-); dihydrogen peroxide In water; acetonitrile; tert-butyl alcohol at 59.84℃; under 760.051 Torr; for 1h; Inert atmosphere; regioselective reaction;
With dihydrogen peroxide; barium(II) perchlorate; 2CF3O3S(1-)*C38H34FeN6O2(2+) In acetonitrile at 25℃; for 1.5h; Reagent/catalyst; Overall yield = 15 percentChromat.;

: C28H29NO2

A: 585-34-2
3-tert-butylphenyol

B: 117839-39-1
6-methoxy-4-methyl-2-(p-tolyl)quinoline

C: 112500-20-6
6-Methoxy-2-p-tolyl-quinoline-4-carbaldehyde

D: 84666-27-3
2-(p-tolyl)-6-methoxy-4-quinolinemethanol

Conditions

Conditions	Yield
With methylene blue; triethylamine In methanol; water for 0.166667h; Inert atmosphere; Irradiation;	A 98 %Chromat. B n/a C n/a D n/a

...Expand

: 108-95-2
phenol

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: copper(l) iodide; 2-Picolinic acid; potassium phosphate / dimethyl sulfoxide / 24 h / 90 °C / Inert atmosphere 2.1: (adamant-1-yl)-acetic acid; potassium carbonate; [RhCl2(p-cymene)]2 / benzene / 24 h / 120 °C / Sealed tube; Inert atmosphere 3.1: methyl trifluoromethanesulfonate / toluene / 2 h / 100 °C / Inert atmosphere 3.2: 0.25 h / Inert atmosphere; Reflux View Scheme

Yield

Multi-step reaction with 3 steps
1.1: copper(l) iodide; 2-Picolinic acid; potassium phosphate / dimethyl sulfoxide / 24 h / 90 °C / Inert atmosphere
2.1: (adamant-1-yl)-acetic acid; potassium carbonate; [RhCl2(p-cymene)]2 / benzene / 24 h / 120 °C / Sealed tube; Inert atmosphere
3.1: methyl trifluoromethanesulfonate / toluene / 2 h / 100 °C / Inert atmosphere
3.2: 0.25 h / Inert atmosphere; Reflux
View Scheme

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 98-54-4
para-tert-butylphenol

B: 3602-55-9
2-tert-butyl-1,4-benzoquinone

C: 585-34-2
3-tert-butylphenyol

D: 88-18-6
2-tert-Butylphenol

Conditions

Conditions	Yield
With C27H19N3O7OsS; dihydrogen peroxide; acetic acid In dichloromethane at 23℃; for 0.416667h; Inert atmosphere; Overall yield = 87 %;

...Expand

: 3972-56-3
4-(tert-butyl)chlorobenzene

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sulfuric acid; nitric acid / 0 - 25 °C / Autoclave; Industrial scale 2.1: hydrogen; palladium on activated charcoal / ethanol / 10 h / 20 - 25 °C / 1520.1 Torr / Autoclave; Industrial scale 3.1: sulfuric acid / 0.5 h / 20 - 25 °C / Industrial scale 3.2: 0.5 h / 0 °C / Industrial scale 3.3: 1 h / 90 °C / Industrial scale View Scheme

: 507-20-0
tertiary butyl chloride

: 108-95-2
phenol

A: 98-54-4
para-tert-butylphenol

B: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
With sulfuric acid at 150℃; for 3h; Green chemistry;

...Expand

: 585-34-2
3-tert-butylphenyol

: 20942-68-1
2-bromo-5-(1,1-dimethylethyl)phenol

Conditions

Conditions	Yield
With bromine In dichloromethane for 1h;	100%
With bromine In tetrachloromethane at 5℃; for 1h;	92%
With bromine In dichloromethane Inert atmosphere;	90%

: 585-34-2
3-tert-butylphenyol

: 616-38-6
carbonic acid dimethyl ester

: 33733-83-4
3-tert-butyl-1-methoxybenzene

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene at 90℃; Inert atmosphere;	100%

: 585-34-2
3-tert-butylphenyol

: 35787-71-4
thianthrene cation radical perchlorate

: 5-(4-tert-Butyl-2-hydroxy-phenyl)-thianthren-5-ium; perchlorate

Conditions

Conditions	Yield
In acetonitrile for 0.5h;	99%

: 585-34-2
3-tert-butylphenyol

: 1017608-26-2
5-tert-butyl-2,4-diiodophenol

Conditions

Conditions	Yield
With sodium hydroxide; Iodine monochloride In methanol at 20℃;	99%

: 585-34-2
3-tert-butylphenyol

: 18162-48-6
tert-butyldimethylsilyl chloride

: 1254941-68-8
tert-butyl(3-(tert-butyl)phenoxy)dimethylsilane

Conditions

Conditions	Yield
With 1H-imidazole In N,N-dimethyl-formamide at 20℃;	99%

: 4548-45-2
2-chloro-5-nitropyridine

: 585-34-2
3-tert-butylphenyol

: 2-(3-(tert-butyl)phenoxy)-5-nitropyridine

Conditions

Conditions	Yield
With potassium carbonate In dimethyl sulfoxide at 20℃; for 70h;	99%
With potassium carbonate In dimethyl sulfoxide at 20℃; for 70h;	99%

: 585-34-2
3-tert-butylphenyol

: 98-59-9
p-toluenesulfonyl chloride

: 3-tert-butylphenyl tosylate

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 2h; Reagent/catalyst; Green chemistry;	99%

: 13154-24-0
triisopropylsilyl chloride

: 585-34-2
3-tert-butylphenyol

: tri(1-methylethyl)-(3-(1,1-dimethylethyl)phenoxy)silane

Conditions

Conditions	Yield
With 1H-imidazole In dichloromethane at 20℃; Sealed tube;	99%

: 585-34-2
3-tert-butylphenyol

: 20942-70-5
2-iodo-5-(1,1-dimethylethyl)phenol

Conditions

Conditions	Yield
With potassium iodate; iodine In water; acetic acid for 48h; Ambient temperature;	98%
With potassium iodate; iodine; acetic acid In water at 20℃; for 48h;	94%
With potassium iodate; iodine; acetic acid In water at 40 - 90℃;	94%

: 585-34-2
3-tert-butylphenyol

: 4534-70-7
3-tert-butylcyclohexanol

Conditions

Conditions	Yield
With hydrogen; Rh on carbon In methanol	98%
With hydrogen; platinum(IV) oxide In acetic acid
With Ru/Al2O3; hydrogen under 15201 - 38002.6 Torr;

: 585-34-2
3-tert-butylphenyol

: 124-63-0
methanesulfonyl chloride

: 1071592-74-9
3-tert-butylphenyl mesylate

Conditions

Conditions	Yield
With triethylamine In ethyl acetate at 0 - 20℃; for 0.166667h; Green chemistry;	98%
With triethylamine In toluene at 10 - 25℃; for 0.333333h;	88%

: 585-34-2
3-tert-butylphenyol

: 163035-65-2
methanesulfonic acid 2,2-difluoroethyl ester

: C12H16F2

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide; toluene for 4h; Reflux;	97.6%

4-chloro-4'-fluorobutyrophenone-2,2-dimethylpropylene ketal: 4-chloro-4'-fluorobutyrophenone-2,2-dimethylpropylene ketal

: 585-34-2
3-tert-butylphenyol

A: 102-09-0
bis(phenyl) carbonate

B: 4-Fluoro-α-[3-(2-methyl-2-propyl)phenoxy]propylbenzenemethanol

Conditions

Conditions	Yield
With hydrogenchloride In methanol; N,N-dimethyl-formamide	A 97% B n/a

...Expand

: 585-34-2
3-tert-butylphenyol

: 7440-05-3
palladium

: 83451-66-5
3-Tert.-butylcyclohexylamine

Conditions

Conditions	Yield
	97%

: 64-67-5
diethyl sulfate

: 585-34-2
3-tert-butylphenyol

: 1-(tert-butyl)-3-ethoxybenzene

Conditions

Conditions	Yield
Stage #1: 3-tert-butylphenyol With potassium hydroxide In toluene at 70℃; Stage #2: diethyl sulfate Heating;	97%

: 358-23-6
trifluoromethylsulfonic anhydride

: 585-34-2
3-tert-butylphenyol

: 201851-06-1
3-(tert-butyl)phenyl trifluoromethanesulfonate

Conditions

Conditions	Yield
With pyridine In dichloromethane at 0 - 25℃; for 5h; Inert atmosphere;	96%
With pyridine at 0 - 20℃; for 12h;	96%
With 2,6-dimethylpyridine In dichloromethane for 0.5h;	95%

: 585-34-2
3-tert-butylphenyol

: 106-96-7
propargyl bromide

: 1-(tert-butyl)-3-(prop-2-yn-1-yloxy)benzene

Conditions

Conditions	Yield
With caesium carbonate In acetonitrile	96%
Stage #1: 3-tert-butylphenyol With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 0.5h; Inert atmosphere; Stage #2: propargyl bromide In N,N-dimethyl-formamide at 20℃; Inert atmosphere;	90%
With potassium carbonate In N,N-dimethyl-formamide; toluene at 20℃; for 7h; Inert atmosphere;	90%

: 585-34-2
3-tert-butylphenyol

: 19064-24-5
2,6-difluoro-1-nitrobenzene

: 3,3'-((2-nitro-1,3-phenylene)bis(oxy))bis(tert-butylbenzene)

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 90℃; Inert atmosphere;	96%

: 50-00-0
formaldehyd

: 585-34-2
3-tert-butylphenyol

: 100-46-9
benzylamine

: 3-benzyl-7-tert-butyl-3,4-dihydro-2H-benzo[e][1,3]oxazine

Conditions

Conditions	Yield
In ethanol; water for 8h; Mannich reaction; Heating;	95%

...Expand

: 585-34-2
3-tert-butylphenyol

: 882-33-7
diphenyldisulfane

: 1350814-78-6
5-tert-butyl-2-(phenylthio)phenol

Conditions

Conditions	Yield
With iron(III) chloride; oxygen In dichloromethane at 25℃; for 7h;	95%

: 626-05-1
2,6-Dibromopyridine

: 585-34-2
3-tert-butylphenyol

: 2,6-bis(3-tert-butylphenoxy)pyridine

Conditions

Conditions	Yield
With copper(l) iodide; caesium carbonate In 1-methyl-pyrrolidin-2-one at 160℃; for 24h; Inert atmosphere; Schlenk technique;	95%

: 292638-84-7
styrene

: 585-34-2
3-tert-butylphenyol

: 5-(tert-butyl)-2-(1-phenylethyl)phenol

Conditions

Conditions	Yield
With phosphorous acid In water; 1,2-dichloro-ethane at 100℃; for 18h; Schlenk technique; regioselective reaction;	95%
With phosphonic Acid In water; 1,2-dichloro-ethane at 100℃; for 18h;	95%
With silver tetrafluoroborate In 1,2-dichloro-ethane at 100℃; for 24h; Inert atmosphere; Sealed tube; regioselective reaction;	84%

: 585-34-2
3-tert-butylphenyol

: C38H34F2N2O2

: C58H60N2O4

Conditions

Conditions	Yield
With caesium carbonate In dimethylsulfoxide-d6 at 100℃; for 18h; Inert atmosphere;	95%

: 585-34-2
3-tert-butylphenyol

: 71-36-3
butan-1-ol

: 136-60-7
n-butyl 3-tert-butylphenyl ether

Conditions

Conditions	Yield
With di-tert-butyl-diazodicarboxylate; diphenyl(p-ferrocenylphenyl)phosphine In tetrahydrofuran at 20℃; for 12h; Mitsunobu reaction;	94%

: 37595-74-7
N,N-phenylbistrifluoromethane-sulfonimide

: 585-34-2
3-tert-butylphenyol

: 201851-06-1
3-(tert-butyl)phenyl trifluoromethanesulfonate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane Ambient temperature;	93%

: 585-34-2
3-tert-butylphenyol

: 594-44-5
Ethanesulfonyl chloride

: 1071592-79-4
3-tert-butylphenyl ethanesulfonate

Conditions

Conditions	Yield
With triethylamine In toluene at 10 - 25℃; for 0.333333h;	93%

: 124-38-9
carbon dioxide

: 585-34-2
3-tert-butylphenyol

: 4578-63-6
2-hydroxy-4-tert-butyl-benzoic acid

Conditions

Conditions	Yield
Stage #1: 3-tert-butylphenyol With Mesitol; sodium hydride In mineral oil at 100℃; for 0.0833333h; Glovebox; Stage #2: carbon dioxide In mineral oil at 185℃; under 3800.26 Torr; for 2h;	93%

: 585-34-2
3-tert-butylphenyol

: 1638114-33-6
4-(tert-butyl)-5-[3-(tert-butyl)phenoxy]cyclohexa-3,5-diene-1,2-dione

Conditions

Conditions	Yield
With tetrakis(actonitrile)copper(I) hexafluorophosphate; N,N'-di-tert-butylethylenediamine; oxygen In dichloromethane at 23℃; under 760.051 Torr; for 4h; Reagent/catalyst;	92%
With N,N'-di-tert-butylethylenediamine; oxygen; copper(II) acetate monohydrate In dichloromethane at 25℃; under 1520.1 Torr; for 4h; Catalytic behavior; Glovebox;	80%
With C33H39CuN5(1+)*F6P(1-); oxygen; triethylamine In dichloromethane at 20℃; Catalytic behavior; Reagent/catalyst; Inert atmosphere;
With [Cu(MeCN)2(2-[(1H-pyrazol-1-yl)methyl]pyridine)]PF6; oxygen; triethylamine In dichloromethane at 20℃; for 6h; Catalytic behavior; Reagent/catalyst; Glovebox;
With C16H22CuN6(1+)*F6P(1-); oxygen; triethylamine In dichloromethane at 20℃; Catalytic behavior; Reagent/catalyst;

: 585-34-2
3-tert-butylphenyol

: 72111-57-0
5-chloropyrazine-2,3-dicarbonitrile

: 5-(3-tert-Butyl-phenoxy)-pyrazine-2,3-dicarbonitrile

Conditions

Conditions	Yield
With sodium hydroxide In water; acetone	91%

3-tert-Butylphenol Specification

This chemical is called 3-tert-Butylphenol, and it can also be named as Phenol, 3-(1,1-dimethylethyl)-. With CAS registry number of 585-34-2, its product categories are Industrial/Fine Chemicals; Organic Building Blocks; Oxygen Compounds; Phenols. This chemical is white to almost white crystalline powder. It should be sealed in the container which should be stored at the cool and dry place.

Other characteristics of the 3-tert-Butylphenol can be summarised as followings: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 151.15; (6)ACD/BCF (pH 7.4): 150.84; (7)ACD/KOC (pH 5.5): 1263.64; (8)ACD/KOC (pH 7.4): 1261.06; (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: 1.513; (14)Molar Refractivity: 46.52 cm³; (15)Molar Volume: 154.5 cm³; (16)Polarizability: 18.44×10^-24cm³; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 0.971 g/cm³; (19)Flash Point: 109.5 °C; (20)Enthalpy of Vaporization: 49.62 kJ/mol; (21)Boiling Point: 240 °C at 760 mmHg; (22)Vapour Pressure: 0.0251 mmHg at 25°C.

Uses of this chemical: The 1-bromo-3-tert-butyl-benzene could be obtained by the reactant of 3-tert-Butylphenol. This reaction needs the reagent of Ph₃PBr₂. The yield is 30 %. This reaction should be taken at the temperature of 30 °C.

When you are using this chemical, please be cautious about it as the following: This chemical causes burns. It's harmful by inhalation, in contacting with skin and if swallowed. You should wear suitable protective clothing when you use it. After contact with skin, wash immediately with plenty of soap-suds. In case of accident or if you feel unwell, take off immediately all contaminated clothing and seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure:
1.SMILES: Oc1cc(ccc1)C(C)(C)C
2.InChI: InChI=1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
3.InChIKey: CYEKUDPFXBLGHH-UHFFFAOYAF

Product Name

3-tert-Butylphenol

Synthetic route

3-tert-Butylphenol Specification

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