Benzene,1-methyl-4-(2-propen-1-yl)- supplier

Name
1-ALLYL-4-METHYLBENZENE
EINECS 222-063-5
CAS No. 3333-13-9
Article Data61
CAS DataBase
Density 0.88 g/cm³
Solubility
Melting Point 240 °C
Formula C₁₀H₁₂
Boiling Point 182.7 °C at 760 mmHg
Molecular Weight 132.205
Flash Point 55.7 °C
Transport Information
Appearance
Safety
Risk Codes 10-22
Molecular Structure
Hazard Symbols T
Synonyms Benzene,1-methyl-4-(2-propenyl)- (9CI);Toluene, p-allyl- (6CI,7CI,8CI);1-Allyl-4-methylbenzene;3-p-Tolylpropene;4-Allyltoluene;4-Methyl(allyl)benzene;4-Methyl-1-allylbenzene;NSC 73971;p-Allyltoluene;p-Methylallylbenzene;
PSA 0.00000
LogP 2.72350

Synthetic route

: 591-87-7
Allyl acetate

: 937-12-2
4-tolyltrimethylstannane

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide for 6h;	100%
tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃;	100 % Chromat.

: 1826-67-1
vinyl magnesium bromide

: 104-81-4
4-Methylbenzyl bromide

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With copper(l) iodide In tetrahydrofuran at -30℃; for 1h;	93%

: 106-95-6
allyl bromide

pTolSnR3: pTolSnR3

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
Pd(phenylimino)acenaphthene dimethyl fumarate In N,N-dimethyl-formamide at 50℃; for 16h;	88%

: 72824-04-5
2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

: 100-44-7
benzyl chloride

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
Stage #1: 2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; benzyl chloride With tris-(dibenzylideneacetone)dipalladium(0); triphenylphosphine; cesium fluoride In dichloromethane at 30℃; for 20h; Inert atmosphere; Stage #2: With toluene-4-sulfonic acid In dichloromethane at 30℃; for 10h; Inert atmosphere; regioselective reaction;	80%

: 937-12-2
4-tolyltrimethylstannane

: 106-95-6
allyl bromide

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
bis(η3-allyl-μ-chloropalladium(II)) In N,N-dimethyl-formamide at 70℃;	75%
With bis(η3-allyl-μ-chloropalladium(II)) In N,N-dimethyl-formamide at 70℃; for 3h;	75%

: 937-12-2
4-tolyltrimethylstannane

: 106-95-6
allyl bromide

A: 3333-13-9
p-allyltoluene

B: 1066-44-0
trimethyltin bromide

Conditions

Conditions	Yield
With ((π-C3H5)PdCl)2 In N,N-dimethyl-formamide 70°C;	A 75% B n/a
tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 6h;	A 18 % Chromat. B n/a

...Expand

: 106-38-7
para-bromotoluene

: 106-95-6
allyl bromide

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With magnesium In tetrahydrofuran for 0.5h; Heating;	72%
(i) Mg, Et2O, (ii) /BRN= 605308/; Multistep reaction;
Stage #1: para-bromotoluene With iodine; magnesium In diethyl ether for 2h; Reflux; Inert atmosphere; Stage #2: allyl bromide In diethyl ether at 20℃; Cooling with ice; Inert atmosphere;

: 5720-05-8
4-methylphenylboronic acid

: 107-05-1
3-chloroprop-1-ene

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With potassium tert-butylate In isopropyl alcohol at 50℃; for 12h; Inert atmosphere;	68%

: 5720-05-8
4-methylphenylboronic acid

: 106-95-6
allyl bromide

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; water for 6h; Reflux;	66%
With C25H19ClNOPPd; potassium carbonate In toluene at 90℃; for 24h;	56%
With potassium carbonate In toluene at 90℃; for 3h; regioselective reaction;	15%
With aluminum oxide; potassium fluoride; palladium at 100℃; for 4h; Suzuki reaction;	28 % Chromat.
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran at 0 - 50℃; Schlenk technique; Inert atmosphere;

: 624-31-7
4-tolyl iodide

: 2551-83-9
allyltrimethoxysilane

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride; bis(dibenzylideneacetone)-palladium(0) In tetrahydrofuran; N,N-dimethyl-formamide at 85℃; for 2h;	60%

: 2550-04-1
allyltriethoxysilane

: 624-31-7
4-tolyl iodide

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With palladium(II) acetylacetonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; tetrabutylammonium triphenyldifluorosilicate In tetrahydrofuran-d8 at 80℃; Hiyama Coupling; Glovebox; Sealed tube;	58%

: 591-87-7
Allyl acetate

: 106-38-7
para-bromotoluene

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With magnesium; triphenylphosphine; copper(I) bromide; lithium bromide In tetrahydrofuran at 80℃; for 6h; Sealed tube;	56%
Stage #1: para-bromotoluene With magnesium; lithium chloride In tetrahydrofuran at 20℃; for 2h; Inert atmosphere; Stage #2: With iron(III)-acetylacetonate In tetrahydrofuran for 0.0833333h; Inert atmosphere; Stage #3: Allyl acetate In tetrahydrofuran at 0℃; for 0.75h; Inert atmosphere;

: 6921-43-3
1-cyclopropyl-4-methyl-benzene

A: 3333-13-9
p-allyltoluene

B: 2077-29-4
(Z)-1-(4-tolyl)-1-propene

C: 2077-30-7
(E)-1-methyl-4-(prop-1-enyl)benzene

Conditions

Conditions	Yield
With n-butyllithium; potassium tert-butylate In tetrahydrofuran 1) RT, 24 h, 2) reflux;	A 8% B 35% C 53%

...Expand

: 106-43-4
para-chlorotoluene

: 762-72-1
allyl-trimethyl-silane

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With caesium carbonate In 2,2,2-trifluoroethanol for 18h; Inert atmosphere; UV-irradiation;	53%

: 66222-29-5
tri-n-butylstannylmethyl iodide

: C15H15LiOS

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
In tetrahydrofuran Product distribution; investigation of reactions of allyl 2-pyridyl sulfides or allyl phenyl sulfones;	46%

: C15H15LiOS

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With tri-n-butylstannylmethyl iodide In tetrahydrofuran	46%

: 556-56-9
allyl iodid

: 5720-05-8
4-methylphenylboronic acid

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With aluminum oxide; potassium fluoride; palladium at 100℃; for 4h; Suzuki reaction;	39%

: 624-31-7
4-tolyl iodide

: 72824-04-5
2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In tetrahydrofuran at 80℃; for 48h; Suzuki-Miyaura coupling; Inert atmosphere;	35%

: C28H28In(1-)*Mg(2+)*Cl(1-)

: 106-95-6
allyl bromide

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With [FeCl2(dpbz)2] at 85℃; for 4h;	21%

: 106-95-6
allyl bromide

: 4294-57-9
para-methylphenylmagnesium bromide

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With diethyl ether

: 106-38-7
para-bromotoluene

: 24850-33-7
allyltributylstanane

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
Heating;

: 556-56-9
allyl iodid

: 937-12-2
4-tolyltrimethylstannane

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With <η3-C3H5Pd(PPh3)2>+*Cl- In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 4h;	64 % Chromat.

: 556-56-9
allyl iodid

: 937-12-2
4-tolyltrimethylstannane

A: 3333-13-9
p-allyltoluene

B: 811-73-4
trimethylstannyl iodide

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 6h;	A 56 % Chromat. B n/a

...Expand

: 591-87-7
Allyl acetate

: 937-12-2
4-tolyltrimethylstannane

A: 3333-13-9
p-allyltoluene

B: 1118-14-5
trimethyltin acetate

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 6h;	A 100 % Chromat. B n/a

...Expand

: 937-12-2
4-tolyltrimethylstannane

A: 3333-13-9
p-allyltoluene

B: 613-33-2
(4,4'-dimethyl-1,1'-biphenyl)

C: 1118-14-5
trimethyltin acetate

Conditions

Conditions	Yield
With Allyl acetate; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 68℃; for 2.5h;	A 59 % Chromat. B 32 % Chromat. C n/a

...Expand

: 84648-35-1
C18H17ClO4

A: 3333-13-9
p-allyltoluene

B: 1074-55-1
p-n-propyltoluene

C: 84648-45-3
C16H17Cl

D: 84648-39-5
3-Chloro-benzoic acid 3-p-tolyl-propyl ester

E: 108-90-7
chlorobenzene

Conditions

Conditions	Yield
In cyclohexanone at 100℃; Mechanism; CIDNP, thermolyse;

...Expand

: 84648-35-1
C18H17ClO4

A: 3333-13-9
p-allyltoluene

B: 77975-31-6
1-(3-chloropropyl)-4-methylbenzene

C: 84648-45-3
C16H17Cl

D: 84648-39-5
3-Chloro-benzoic acid 3-p-tolyl-propyl ester

E: 541-73-1
1,3-Dichlorobenzene

Conditions

Conditions	Yield
In various solvent(s) at 100℃; Mechanism; CIDNP, thermolyse;

...Expand

: 107-18-6
allyl alcohol

: 108-88-3
toluene

A: 3333-13-9
p-allyltoluene

B: 1587-04-8
1-methyl-2-(2-propenyl)-benzene

C: 3333-20-8
1-allyl-3-methylbenzene

D: 187737-37-7
propene

E: 74-85-1
ethene

F: 557-40-4
Allyl ether

Conditions

Conditions	Yield
HUSY26 at 149.9℃; Product distribution; other catalysts, other temp., also allylation with 3-buten-1-ol and allyl chloride;

...Expand

: 112176-19-9
(4-MeC6H4)Ti(O-i-Pr)3

: 106-95-6
allyl bromide

: 3333-13-9
p-allyltoluene

Conditions

Conditions	Yield
With bis(η3-allyl-μ-chloropalladium(II)) In diethyl ether; benzene for 0.5h;	98 % Chromat.

: 3333-13-9
p-allyltoluene

: 62-53-3
aniline

: C15H15N

Conditions

Conditions	Yield
With sodium sulfate In diethyl ether at 20℃; for 24h;	100%

: 3333-13-9
p-allyltoluene

: 783-08-4
[4-(benzylideneamino)phenyl]methanol

: (E)-N-[4-(4-methylphenyl)-1-phenylbut-3-enyl]-4-methoxyaniline

Conditions

Conditions	Yield
With sodium hexamethyldisilazane In 1,4-dioxane at 25℃; for 20h; Inert atmosphere; regioselective reaction;	99%

: 3333-13-9
p-allyltoluene

: 74-93-1
methylthiol

: methyl(3-(p-tolyl)propyl)sulfane

Conditions

Conditions	Yield
With C38H28Au2F12FeN2O8P2S4 In 1,4-dioxane at 45℃; for 20h; Inert atmosphere; Glovebox; Sealed tube;	98%

: 3333-13-9
p-allyltoluene

: 74-85-1
ethene

: 622-97-9
1-ethenyl-4-methylbenzene

Conditions

Conditions	Yield
With Hoveyda-Grubbs catalyst second generation; di-μ-bromobis-(tritert-butylphosphine)dipalladium(I) In tetrahydrofuran at 60℃; under 7500.75 Torr; for 16h; Autoclave;	94%

: 3333-13-9
p-allyltoluene

: 5838-00-6
methyl dimethyl 2-(trifluoromethyl)propanedioate

: 1455396-80-1
(E)-dimethyl 2-(3-(p-tolyl)allyl)-2-(trifluoromethyl)malonate

Conditions

Conditions	Yield
With 2,6-dimethoxy-p-quinone; palladium diacetate; triphenylphosphine In 1-methyl-pyrrolidin-2-one at 20℃; for 12h; Inert atmosphere; Schlenk technique;	94%

: 3333-13-9
p-allyltoluene

: 7648-30-8
ethyl 2,2-difluoro-2-iodoacetate

: 2,2-difluoro-4-iodo-5-(p-tolyl) pentanoate

Conditions

Conditions	Yield
With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; bis-diphenylphosphinomethane In tetrahydrofuran at 80℃; for 20h; Catalytic behavior; Reagent/catalyst; Solvent; Inert atmosphere; Schlenk technique;	94%
With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; bis-diphenylphosphinomethane In tetrahydrofuran at 80℃; for 20h; Reagent/catalyst; Temperature; Inert atmosphere;	90%
With o-phenylenebis(diphenylphosphine); cobalt(II) bromide; zinc In water; acetone at 20℃; for 3h; Inert atmosphere; stereoselective reaction;	84%

: 3333-13-9
p-allyltoluene

: 2096-86-8
p-Tolylaceton

Conditions

Conditions	Yield
With iron(III) sulfate; palladium(II) trifluoroacetate; sodium 2,2,2-trifluoroacetate In water; acetonitrile at 30℃; Wacker-Tsuji Olefin Oxidation; Inert atmosphere; Darkness;	94%

: 3333-13-9
p-allyltoluene

: 13081-18-0
ethyl-3,3,3-trifluoropyruvate

: ethyl (2R,E)-2-(trifluoromethyl)-2-hydroxy-5-p-tolylpent-4-enoate

Conditions

Conditions	Yield
With cis-Pd(S(-)-BINAP)(OTf)2 In dichloromethane at 20℃; for 0.166667h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;	93%
With silver hexafluoroantimonate; chiral PtCl2 based NU-BIPHEP-type catalyst In dichloromethane for 60h;
silver hexafluoroantimonate; δ-dichloro[3,3'-bis(diphenylphosphanyl)-5,6,7,8,5',6',7',8'-octahydro[2,2']binaphthalene]platinum In dichloromethane at 20℃; for 1h; Product distribution / selectivity;	n/a

: 3333-13-9
p-allyltoluene

: 5337-93-9
4'-methylpropiophenone

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; palladium diacetate; toluene-4-sulfonic acid In water; acetonitrile at 20℃; for 6h; Wacker Oxidation; chemoselective reaction;	93%

: 3333-13-9
p-allyltoluene

: 555-16-8
4-nitrobenzaldehdye

: (1R,2S)-1-(4-nitrophenyl)-2-(p-tolyl)but-3-en-1-ol

Conditions

Conditions	Yield
Stage #1: p-allyltoluene With N-fluorobis(benzenesulfon)imide; triphenylphosphine; bis(dibenzylideneacetone)-palladium(0); bis((+)-pinanediolato)diboron In toluene at 50℃; for 24h; Inert atmosphere; Stage #2: 4-nitrobenzaldehdye With C34H21O4P In toluene at 25℃; for 24h; Inert atmosphere; enantioselective reaction;	91%

: 3333-13-9
p-allyltoluene

: 56578-35-9
4-methyl-cinnamaldehyde

Conditions

Conditions	Yield
With water; 2,3-dicyano-5,6-dichloro-p-benzoquinone; palladium dichloride In 1,2-dichloro-ethane at 50℃; for 2h; stereoselective reaction;	90%
With 2,3-dicyano-5,6-dichloro-p-benzoquinone; palladium dichloride In water; 1,2-dichloro-ethane at 50℃;	90%
With water; 2,3-dicyano-5,6-dichloro-p-benzoquinone In 1,2-dichloro-ethane at 60℃; for 10h;	80%
With water; oxygen; palladium diacetate In dimethyl sulfoxide at 100℃; under 760.051 Torr; for 24h; Green chemistry; regioselective reaction;	78%

: 3333-13-9
p-allyltoluene

: (E)-1-(3-azidoprop-1-enyl)-4-methylbenzene

Conditions

Conditions	Yield
With sodium azide; oxygen; palladium diacetate In dimethyl sulfoxide at 100℃; for 24h; regioselective reaction;	90%
Multi-step reaction with 2 steps 1: bromine / chloroform / 0.17 h / 0 °C 2: sodium azide; 1,8-diazabicyclo[5.4.0]undec-7-ene; sodium iodide / dimethyl sulfoxide / 2 h / 22 °C / Sealed tube View Scheme

: 3333-13-9
p-allyltoluene

: C12H13NO4

: (E)-3-methyl-3-(4-nitrophenyl)-6-(p-tolyl)hex-5-en-2-one

Conditions

Conditions	Yield
With palladium diacetate; caesium carbonate; triphenylphosphine; tert-butyl alcohol In tetrahydrofuran at 80℃; for 22h; Schlenk technique; Inert atmosphere;	90%

: 3333-13-9
p-allyltoluene

: 2.5-Dimethyl-N.N.N'.N'-tetramethyl-p-phenylendiamin

: C22H32N2

Conditions

Conditions	Yield
With C32H53N2OScSi2; N,N'-dimethylaniliniumtetrakis(pentafluorophenyl)borate In toluene at 80℃; for 12h; Inert atmosphere; regioselective reaction;	90%

: 3333-13-9
p-allyltoluene

: 104-09-6
4-methylphenylacetaldehyde

Conditions

Conditions	Yield
Stage #1: p-allyltoluene With ozone In dichloromethane at -78℃; Stage #2: With (Z,Z,Z)-4,4'-bis[4-(diphenylphosphino)styryl]stilbene In dichloromethane at -78 - 23℃; for 0.5h; Stage #3: With erythrosine B In tetrahydrofuran for 1h; Irradiation;	89%
With ozone In methanol at -78℃; for 0.75h;	13%

: 3333-13-9
p-allyltoluene

: 694-53-1
phenylsilane

: phenyl(1-p-tolylpropan-2-yl)silane

Conditions

Conditions	Yield
Stage #1: phenylsilane With C22H31Cl2CoN2P In tetrahydrofuran for 0.166667h; Inert atmosphere; Glovebox; Stage #2: p-allyltoluene In tetrahydrofuran at 60℃; for 24h; Inert atmosphere; Sealed tube; regioselective reaction;	89%

: 3333-13-9
p-allyltoluene

: 78782-17-9
4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

: 1375536-65-4
(E)-4,4,5,5-tetramethyl-2-(4-(p-tolyl)but-3-en-1-yl)-1,3,2-dioxaborolane

Conditions

Conditions	Yield
With potassium dihydrogenphosphate; silver tetrafluoroborate; 1,2-Bis(phenylsulfinyl)ethane; palladium diacetate; [1,4]naphthoquinone In 1,4-dioxane at 50℃; for 24h; Sealed tube; Schlenk technique;	88%

: 3333-13-9
p-allyltoluene

: 67-68-5
dimethyl sulfoxide

: 1-(methylthio)-3-p-tolylpropan-2-ol

Conditions

Conditions	Yield
With ammonium iodide; water at 130℃; for 24h; Schlenk technique;	88%

: 3333-13-9
p-allyltoluene

: 491-36-1
4-Hydroxyquinazoline

: 3-(3-(p-tolyl)allyl)quinazolin-4(3H)-one

Conditions

Conditions	Yield
With 2,6-dimethyl-1,4-benzoquinone; palladium dichloride In dimethyl sulfoxide at 100℃; for 24h; chemoselective reaction;	88%

: 3333-13-9
p-allyltoluene

: 127427-45-6
2-bromo-2,2-difluoro-N-phenyl-acetamide

: 2,2-difluoro-4-hydroxy-N-phenyl-5-(p-tolyl)pentanamide

Conditions

Conditions	Yield
With N,N,N',N'',N'''-pentamethyldiethylenetriamine; rhodamine 6G at 25℃; for 22h; Irradiation;	88%

: 3333-13-9
p-allyltoluene

: 1632-83-3
1-Methylbenzimidazole

A: 1-methyl-2-(3-(p-tolyl)propyl)-1H-benzo[d]imidazole

B: 1-methyl-2-(1-(p-tolyl)propyl)-1H-benzo[d]imidazole

Conditions

Conditions	Yield
With bis(1,5-cyclooctadiene)nickel(0); [1,3-bis(2,4,6-trimethylphenyl)imidazol]-2-ylidene In toluene at 130℃; for 16h; Overall yield = 94 %; regioselective reaction;	A n/a B 87%
With bis(1,5-cyclooctadiene)nickel(0); trimethylaluminum; 1,3-bis-(2,6-diisopropylphenyl)-imidazol-2-ylidene In toluene at 130℃; for 16h; Overall yield = 89 %; regioselective reaction;	A 85% B n/a

...Expand

: 3333-13-9
p-allyltoluene

: 7511-27-5
1-bromo-7-methylnaphthalene

Conditions

Conditions	Yield
With carbon tetrabromide; iron In ethanol at 20℃; for 2h; Irradiation;	87%

: 3333-13-9
p-allyltoluene

: 122058-30-4
p-methylcinnamyl alcohol

Conditions

Conditions	Yield
With palladium(II) trifluoroacetate; water; p-benzoquinone In dimethyl sulfoxide at 20℃; for 22h; Sealed tube; Green chemistry; regioselective reaction;	86%
With hydrogenchloride; water; oxygen; palladium dichloride In dimethyl sulfoxide at 100℃; under 760.051 Torr; for 24h; Green chemistry; regioselective reaction;	81%

: 3333-13-9
p-allyltoluene

: 1-(((dimethyl(oxo)- λ6-sulfanylidene)methyl)sulfonyl)-4-methylbenzene

: (2E,4E)-1,5-di-p-tolylpenta-2,4-dien-1-one

Conditions

Conditions	Yield
With 2,6-dimethyl-1,4-benzoquinone; palladium diacetate; triphenylphosphine In dimethyl sulfoxide at 65℃; for 24h; regioselective reaction;	85%

: 3333-13-9
p-allyltoluene

: 6066-82-6
1-hydroxy-pyrrolidine-2,5-dione

: (E)-1-((3-(p-tolyl)allyl)oxy)pyrrolidine-2,5-dione

Conditions

Conditions	Yield
With oxygen; palladium diacetate; copper(II) acetate monohydrate; acetic acid In acetonitrile at 75℃;	85%

: 3333-13-9
p-allyltoluene

: 421-83-0
trifluoromethane sulfonyl chloride

: 4,4,4-trifluoro-1-(p-tolyl)butane-2-sulfonyl chloride

Conditions

Conditions	Yield
With dipotassium hydrogenphosphate; [Cu(2,9-bis(4-methoxyphenyl)-1,10-phenanthroline)2]Cl In acetonitrile at 20℃; for 24h; Inert atmosphere; Irradiation;	82%

: 3333-13-9
p-allyltoluene

: 71-36-3
butan-1-ol

: 123248-21-5
(E)-n-butyl 3-(p-tolyl)acrylate

Conditions

Conditions	Yield
With water; oxygen; palladium diacetate In N,N-dimethyl acetamide at 100℃; under 760.051 Torr; for 24h; Schlenk technique; chemoselective reaction;	82%

Benzene,1-methyl-4-(2-propen-1-yl)- Specification

The Benzene, 1-methyl-4-(2-propen-1-yl)-, with the CAS registry number 3333-13-9, is also known as 1-Allyl-4-methylbenzene. And its EINECS registry number is 222-063-5. This chemical's molecular formula is C₁₀H₁₂ and molecular weight is 132.2. What's more, its IUPAC name is 1-Methyl-4-prop-2-enylbenzene. In addition, it can be used as a stabilizer for volatile halohydrocarbons. Besides, it exists in flue gases and is toxic.

Physical properties about Benzene, 1-methyl-4-(2-propen-1-yl)- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 379.33; (6)ACD/BCF (pH 7.4): 379.33; (7)ACD/KOC (pH 5.5): 2441.55; (8)ACD/KOC (pH 7.4): 2441.55; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 44.98 cm³; (15)Molar Volume: 150.1 cm³; (16)Polarizability: 17.83×10^-24 cm³; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.88 g/cm³; (19)Flash Point: 55.7 °C; (20)Enthalpy of Vaporization: 40.18 kJ/mol; (21)Boiling Point: 182.7 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25 °C.

Preparation of Benzene, 1-methyl-4-(2-propen-1-yl)-: this chemical is prepared by reaction of Trimethyl-p-tolyl-zinn with 3-Acetoxy-propene. The reaction needs reagent (Ph₃P)₄Pd and solvent Hexamethylphosphoric acid triamide. The reaction time is 6 hours. The yield is about 100 %.

Uses of Benzene, 1-methyl-4-(2-propen-1-yl)-: it is used to produce other chemicals. For example, it is used to produce 3-p-Tolyl-propane-1, 2-diol. The reaction needs reagent 30 % H₂O₂ and solvent Formic acid. The reaction time is 2 hours with reaction temperature of 40-50 °C. The yield is about 81 %.

Benzene, 1-methyl-4-(2-propen-1-yl)- can be used to produce 3-p-Tolyl-propane-1, 2-diol.

You can still convert the following datas into molecular structure:
(1) SMILES: C=C\Cc1ccc(cc1)C
(2) InChI: InChI=1/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3
(3) InChIKey: WAEOXIOXMKNFLQ-UHFFFAOYAW

Product Name

1-ALLYL-4-METHYLBENZENE

Synthetic route

Benzene,1-methyl-4-(2-propen-1-yl)- Specification

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