4-tert-Butylthiophenol supplier

Name
4-tert-Butylthiophenol
EINECS 219-255-6
CAS No. 2396-68-1
Article Data23
CAS DataBase
Density 0.985 g/cm³
Solubility Insoluble in water.
Melting Point -11 °C
Formula C₁₀H₁₄S
Boiling Point 230.5 ºC at 760 mmHg
Molecular Weight 166.287
Flash Point 96.9 ºC
Transport Information
Appearance clear colorless liquid
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Benzenethiol,p-tert-butyl- (6CI,7CI,8CI);4-(1,1-Dimethylethyl)benzenethiol;4-tert-Butylbenzenethiol;NSC 229514;NSC 26804;NSC57807;p-tert-Butylbenzenethiol;p-tert-Butylphenyl mercaptan;p-tert-Butylphenylthiol;p-tert-Butylthiophenol;Benzenethiol,4-(1,1-dimethylethyl)-;
PSA 38.80000
LogP 3.27280

Synthetic route

: 7605-48-3
bis(4-tert-butylphenyl)disulfide

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
With hydrogen; rhodium hydrido (PEt3)3 complex In toluene for 0.5h; Heating;	98%

: 15084-51-2
4-tert-butylbenzenesulfonyl chloride

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
With hydrogenchloride; chlorosulfonic acid; sodium sulfide; iron; triphenylphosphine In water at 200℃; for 4h; Solvent; Reagent/catalyst; Temperature;	93.7%
With sulfuric acid; zinc for 3.5h; Heating;	85%
With sulfuric acid; water; zinc for 5h; Reflux; Cooling with ice;	85%

: 108-98-5
thiophenol

: 115-11-7
isobutene

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
In toluene	68%
With boron trifluoride at 80℃; for 6h;

: 25752-79-8
4-tert-butylphenyl tert-butyl thioether

: 108-98-5
thiophenol

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
In toluene	65%

: 15084-51-2
4-tert-butylbenzenesulfonyl chloride

A: 7605-48-3
bis(4-tert-butylphenyl)disulfide

B: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride; diethyl ether

: 3019-19-0
tert-butyl phenyl sulfide

: 108-98-5
thiophenol

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
With boron trifluoride

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

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
Multistep reaction;
Multi-step reaction with 2 steps 1: ClSO3H 2: (reduction) View Scheme

: 13511-96-1
4-(tert-butyl)-1-phenyl N,N-dimethylthiocarbamate

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
With sodium hydroxide In methanol

1-tert.-butyl-benzene-sulfonic acid-(4)-chloride: 1-tert.-butyl-benzene-sulfonic acid-(4)-chloride

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
With hydrogenchloride; tin

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

tetrafluoroboric acid: tetrafluoroboric acid

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 107.5 g / chlorsulfonic acid / CHCl3 / 1 h / -5 - 20 °C 2: 69 percent / Zn, H2SO4 / H2O / 1.) 0 deg C, 1 h, 2.) reflux, 6 h View Scheme

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

silicon dioxide zirconium dioxide aluminium oxide contacts: silicon dioxide zirconium dioxide aluminium oxide contacts

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: chlorosulphuric acid / CHCl3 / 0.33 h / Ambient temperature 2: concd. H2SO4, Zn / 5 h / Heating View Scheme

: 13522-61-7
N,N-Dimethyl-thiocarbamidsaeure-O-<4-tert.-butyl-phenylester>

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 270 °C 2: aq. NaOH / methanol View Scheme

: 5787-50-8
sodium 4-tert-butylphenolate

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 2: 270 °C 3: aq. NaOH / methanol View Scheme

: 3972-65-4
1-bromo-4-tert-butylbenzene

: 2396-68-1
4-t-butylbenzenethiol

Conditions

Conditions	Yield
With hydrogen sulfide

: 2396-68-1
4-t-butylbenzenethiol

: 7605-48-3
bis(4-tert-butylphenyl)disulfide

Conditions

Conditions	Yield
With (S)-tetrahydrotellurophen-3-amine hydrochloride; dihydrogen peroxide In dichloromethane at 25℃; pH=7.5; Flow reactor;	100%
With nickel(II) chloride hexahydrate; cadmium selenide; sodium hydroxide In water at 20℃; for 4h; pH=9; Catalytic behavior; Irradiation; Inert atmosphere;	99%
With N,N,N,N,-tetramethylethylenediamine; oxygen; eosin y In ethanol for 0.333333h; Irradiation;	99%

: 138842-58-7
(R)-6-((R)-4,4-Dimethyl-2-oxo-tetrahydro-furan-3-yloxy)-6H-pyran-3-one

: 2396-68-1
4-t-butylbenzenethiol

: 138842-63-4
(5S,6R)-5-(4-tert-Butyl-phenylsulfanyl)-6-((R)-4,4-dimethyl-2-oxo-tetrahydro-furan-3-yloxy)-dihydro-pyran-3-one

Conditions

Conditions	Yield
triethylamine In dichloromethane at 0℃;	100%

: 2396-68-1
4-t-butylbenzenethiol

: 356055-79-3
4-(2-perfluorohexyl)ethylbenzyl crotonate

: 356055-92-0
3-(4-tert-butyl-phenylsulfanyl)-butyric acid 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octyl)-benzyl ester

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran at 20℃; for 15h; Michael addition;	100%

: 2396-68-1
4-t-butylbenzenethiol

: 356055-87-3
4-(2-perfluorodecyl)ethylbenzyl methacrylate

: 356055-99-7
3-(4-tert-butyl-phenylsulfanyl)-2-methyl-propionic acid 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heneicosafluoro-dodecyl)-benzyl ester

Conditions

Conditions	Yield
With triethylamine In tetrahydrofuran at 20℃; for 15h; Michael addition;	100%

: 2396-68-1
4-t-butylbenzenethiol

: 106-51-4
p-benzoquinone

: 1408333-63-0
C16H18O2S

Conditions

Conditions	Yield
In methanol	100%

: 37908-90-0
3,5-bis(chloromethyl)-4-methylbenzoic acid

: 2396-68-1
4-t-butylbenzenethiol

: C30H36O2S2

Conditions

Conditions	Yield
With potassium carbonate In 1,4-dioxane at 20℃;	100%

: 64-19-7
acetic acid

: 2396-68-1
4-t-butylbenzenethiol

: S-(4-(tert-butyl)phenyl) ethanethioate

Conditions

Conditions	Yield
With potassium phosphate; 18-crown-6 ether In tetrahydrofuran Glovebox; Molecular sieve; Schlenk technique; Reflux;	100%
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine In ethyl acetate at 20℃; for 12h; Green chemistry;	76 %Spectr.

: 311-75-1
bicyclo[1.1.1]pentane

: 2396-68-1
4-t-butylbenzenethiol

: bicyclo[1.1.1]pentan-1-yl(4-(tert-butyl)phenyl)sulfane

Conditions

Conditions	Yield
In diethyl ether at 21℃; for 1h; Inert atmosphere;	100%

: 292638-85-8
acrylic acid methyl ester

: 2396-68-1
4-t-butylbenzenethiol

: methyl 3-((4-(tert-butyl)phenyl)sulfonyl)propanoate

Conditions

Conditions	Yield
Stage #1: acrylic acid methyl ester; 4-t-butylbenzenethiol With sodium acetate In tetrahydrofuran; water for 18h; Stage #2: With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20℃;	100%

: 401-67-2
2,2-difluoroacetic anhydride

: 2396-68-1
4-t-butylbenzenethiol

: C12H14F2OS

Conditions

Conditions	Yield
With pyridine In dichloromethane at 20℃; for 2h;	100%

: 542-69-8
1-iodo-butane

: 2396-68-1
4-t-butylbenzenethiol

: 30506-37-7
butyl-4-(tert-butyl)phenyl sulfane

Conditions

Conditions	Yield
With potassium hydroxide In methanol at 20℃; for 12h;	100%

: 35213-00-4
2,6-dinitrobenzonitrile

: 2396-68-1
4-t-butylbenzenethiol

: 168910-31-4
2-(4-tert-Butyl-phenylsulfanyl)-6-nitro-benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 0℃; for 0.5h;	99%

: 2396-68-1
4-t-butylbenzenethiol

: 1026566-04-0
2-chloro-3-ethoxy-6-nitrobenzonitrile

: 1025967-04-7
3-ethoxy-6-nitro-2-<(4-tert-butylphenyl)thio>benzonitrile

Conditions

Conditions	Yield
With potassium tert-butylate In dimethyl sulfoxide for 2h;	99%

: 2396-68-1
4-t-butylbenzenethiol

: 1493-27-2
ortho-nitrofluorobenzene

: 3169-88-8
1-(4-tert-butyl-phenylsulfanyl)-2-nitro-benzene

Conditions

Conditions	Yield
With potassium fluoride on basic alumina; 18-crown-6 ether In acetonitrile for 3h; Heating;	99%
With potassium fluoride impregnated on clinoptilolite; air In dimethyl sulfoxide at 110 - 115℃; for 0.666667h;	98%

: 624-31-7
4-tolyl iodide

: 2396-68-1
4-t-butylbenzenethiol

: 1-t-butyl-4-[(4-methylphenyl)thio]benzene

Conditions

Conditions	Yield
With copper(l) iodide; 5,6,9,10-tetrahydro-4H,8H-pyrido[3,2,1-ij][1,6]naphthyridine; caesium carbonate In toluene at 110℃; for 40h; post-Ullmann reaction;	99%

: 930-68-7
cyclohexenone

: 2396-68-1
4-t-butylbenzenethiol

: 113036-75-2
(S)-3-(4-tert-butylphenylthio)-cyclohexanone

Conditions

Conditions	Yield
With 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methyl)urea In toluene at 20℃; for 8h; Michael addition; optical yield given as %ee; enantioselective reaction;	99%

: 696-62-8
para-iodoanisole

: 2396-68-1
4-t-butylbenzenethiol

: (4-(tert-butyl)phenyl)(4-methoxyphenyl)sulfane

Conditions

Conditions	Yield
With chloro(1,5-cyclooctadiene)rhodium(I) dimer; triphenylphosphine; sodium t-butanolate In toluene at 100℃; for 24h; Inert atmosphere;	99%
With copper(l) iodide; caesium carbonate; 1-ethyl-3-methylimidazolium tetrafluoroborate at 115℃; for 15h; Ullmann Condensation; Inert atmosphere;	70%

: 2396-68-1
4-t-butylbenzenethiol

: 4559-70-0
Diphenylphosphine oxide

: (S)-(4-(tert-butyl)phenyl) diphenylphosphinothioate

Conditions

Conditions	Yield
With potassium carbonate In tetrahydrofuran at 20℃; for 6h;	99%
With trifluoromethylsulfonic anhydride In dimethyl sulfoxide; acetonitrile at 20℃; for 12h; Reagent/catalyst; Solvent; Inert atmosphere;	96%
With trifluoromethylsulfonic anhydride; dimethyl sulfoxide In acetonitrile at 20℃; Inert atmosphere;	96%

: 22568-43-0, 62248-93-5
1-methyl-3-(2-nitrovinyl)benzene

: 2396-68-1
4-t-butylbenzenethiol

: (S)-(4-(tert-butyl)phenyl)(2-nitro-1-(m-tolyl)ethyl)sulfide

Conditions

Conditions	Yield
With (S)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3,3-dimethylbutanamide at -40℃; for 4h; Michael Addition; enantioselective reaction;	99%

: 7559-36-6
4-methyl-β-nitrostyrene

: 2396-68-1
4-t-butylbenzenethiol

: (S)-(4-(tert-butyl)phenyl)(2-nitro-1-(p-tolyl)ethyl)sulfide

Conditions

Conditions	Yield
With (S)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3,3-dimethylbutanamide at -40℃; for 4h; Michael Addition; enantioselective reaction;	99%

: 1979-49-3, 705-84-0
1-fluoro-3-(2-nitrovinyl)benzene

: 2396-68-1
4-t-butylbenzenethiol

: (S)-(4-(tert-butyl)phenyl)(1-(3-fluorophenyl)-2-nitroethyl)sulfide

Conditions

Conditions	Yield
With (S)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3,3-dimethylbutanamide at -40℃; for 4h; Michael Addition; enantioselective reaction;	99%

: 706-07-0
1-chloro-4-(2-nitrovinyl)benzene

: 2396-68-1
4-t-butylbenzenethiol

: (S)-(4-(tert-butyl)phenyl)(1-(4-chlorophenyl)-2-nitroethyl)sulfide

Conditions

Conditions	Yield
With (S)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3,3-dimethylbutanamide at -40℃; for 4h; Michael Addition; enantioselective reaction;	99%

: 3156-37-4
4-bromo-β-nitrostyrene

: 2396-68-1
4-t-butylbenzenethiol

: (S)-(1-(4-bromophenyl)-2-nitroethyl)(4-(tert-butyl)phenyl)sulfide

Conditions

Conditions	Yield
With (S)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3,3-dimethylbutanamide at -40℃; for 4h; Michael Addition; enantioselective reaction;	99%

: 37629-37-1, 21461-46-1
2-(2-nitrovinyl)naphthalene

: 2396-68-1
4-t-butylbenzenethiol

: (S)-(4-(tert-butyl)phenyl)(1-(naphthalen-2-yl)-2-nitroethyl)sulfide

Conditions

Conditions	Yield
With (S)-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3,3-dimethylbutanamide at -40℃; for 4h; Michael Addition; enantioselective reaction;	99%

: 120-72-9
indole

: 2396-68-1
4-t-butylbenzenethiol

: 1605290-39-8
3-((4-(tert-butyl)phenyl)thio)-1H-indole

Conditions

Conditions	Yield
With manganese(IV) oxide; iodine; oxygen at 80℃; for 16h; Schlenk technique;	99%

: 2396-68-1
4-t-butylbenzenethiol

: S,S,S-tris(4-(tert-butyl)phenyl) phosphorotrithioate

Conditions

Conditions	Yield
Stage #1: 4-t-butylbenzenethiol With phosphorus; potassium carbonate In dimethyl sulfoxide; toluene at 20℃; for 4h; Schlenk technique; Stage #2: With dihydrogen peroxide In dimethyl sulfoxide; toluene at 20℃; for 0.5h; Schlenk technique;	99%

: 930-68-7
cyclohexenone

: 2396-68-1
4-t-butylbenzenethiol

: 64888-90-0, 113036-75-2, 116403-76-0, 36674-55-2
rac-3-(4-tert-butylphenylthio)-cyclohexanone

Conditions

Conditions	Yield
With potassium fluoride; Quinine In toluene for 20h; Ambient temperature;	98%
With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran for 24h; Michael addition;	90%
With chiral N-methylmesoporphyrine II derivatives In toluene at -40℃; Rate constant; variation of porphyrine derivatives, enantioselectivity;	75%

: 2396-68-1
4-t-butylbenzenethiol

: 1026596-29-1
2-chloro-3-isobutoxy-6-nitrobenzonitrile

: 1026564-28-2
3-isobutoxy-6-nitro-2-<(4-tert-butylphenyl)thio>benzonitrile

Conditions

Conditions	Yield
With potassium tert-butylate In dimethyl sulfoxide for 2h;	98%

: 31930-36-6
ethyl (Z)-3-iodopropenoate

: 2396-68-1
4-t-butylbenzenethiol

: 1227376-30-8
(Z)-3-(4-tert-butyl-phenylsulfanyl)-acrylic acid ethyl ester

Conditions

Conditions	Yield
With potassium phosphate; copper(l) iodide; cis-1,2-cyclohexane In N,N-dimethyl-formamide at 40 - 50℃; for 2h; Inert atmosphere;	98%
With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 2h; Inert atmosphere; stereospecific reaction;	98%
With potassium phosphate; copper(l) iodide; cis-1,2-cyclohexane In N,N-dimethyl-formamide at 30 - 40℃; Inert atmosphere;

4-tert-Butylthiophenol Chemical Properties

IUPAC Name: 4-tert-Butylbenzenethiol
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S
InChI: InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChIKey: GNXBFFHXJDZGEK-UHFFFAOYSA-N
Molecular Weight: 166.28316 [g/mol]
Molecular Formula: C₁₀H₁₄S
XLogP3: 3.8
EINECS: 219-255-6
Sensitive: Air Sensitive
Appearance: clear colorless liquid
Melting Point: -11 °C
Index of Refraction: 1.538
Molar Refractivity: 52.81 cm³
Molar Volume: 168.7 cm³
Surface Tension: 32.8 dyne/cm
Density: 0.985 g/cm³
Flash Point: 96.9 °C
Enthalpy of Vaporization: 44.82 kJ/mol
Boiling Point: 230.5 °C at 760 mmHg
Vapour Pressure: 0.0992 mmHg at 25 °C
Product Categories of 4-tert-Butylthiophenol (CAS NO.2396-68-1): Phenol & Thiophenol & Mercaptan; Phenoles and thiophenoles

4-tert-Butylthiophenol Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	100mg/kg (100mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00454,

4-tert-Butylthiophenol Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: DC1025000
Hazard Note of 4-tert-Butylthiophenol (CAS NO.2396-68-1): Harmful/Irritant

4-tert-Butylthiophenol Specification

4-tert-Butylthiophenol (CAS NO.2396-68-1), its Synonyms are 4-tert-Butylbenzenethiol ; Benzenethiol, 4-(1,1-dimethylethyl)- ; Benzenethiol, 4-(1,1-dimethylethyl)- (9CI) ; Benzenethiol, p-tert-butyl- ; p-tert-Butylbenzenethiol ; p-tert-Butylphenyl mercaptan ; p-tert-Butylthiophenol .

Product Name

4-tert-Butylthiophenol

Synthetic route

4-tert-Butylthiophenol Chemical Properties

4-tert-Butylthiophenol Toxicity Data With Reference

4-tert-Butylthiophenol Safety Profile

4-tert-Butylthiophenol Specification

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