CAS No.3185-99-7,1-Methyl-4-(methylsulfonyl)-benzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3185-99-7
Name:	1-Methyl-4-(methylsulfonyl)-benzene
Article Data:	336

Formula:	C₈H₁₀O₂S
Molecular Weight:	170.232
Synonyms:	Sulfone,methyl p-tolyl (6CI,7CI,8CI);(p-Tolylsulfonyl)methane;1-(Methylsulfonyl)-4-methylbenzene;1-Methyl-4-(methylsulfonyl)benzene;4-Methylphenyl methyl sulfone;4-Methylsulfonyltoluene;Methyl 4-methylphenylsulfone;Methyl 4-tolyl sulfone;Methyl p-methylphenyl sulfone;NSC 2722;NSC 29038;p-(Methylsulfonyl)toluene;p-Tolyl methyl sulfone;
EINECS:	221-682-8
Density:	1.154 g/cm³
Melting Point:	85-89 °C(lit.)
Boiling Point:	311.7 °C at 760 mmHg
Flash Point:	173.4 °C
Solubility:	不溶于水，溶于醇，醚等有机溶剂。
Appearance:	White to light beige crystalline powder
Hazard Symbols:	Xn,F
Risk Codes:	22-37/38-41
Safety:	26-36
PSA:	42.52000
LogP:	2.47930

Synthetic route

: 623-13-2
4-methylphenyl methylsulfide

: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
With HOF* CH3CN In chloroform; water	100%
With silica gel; magnesium monoperoxyphthalate hexahydrate In dichloromethane for 1.16667h; Heating;	100%
With sodium tungstate (VI) dihydrate; dihydrogen peroxide In methanol; water at 40℃;	100%

: 97673-24-0
(3aS,4aS,6S,7S,7aS,7bS)-7-((Z)-6-Chloro-hex-2-enyl)-2,2-dimethyl-6-(toluene-4-sulfonyl)-hexahydro-cyclopenta[4,5]furo[2,3-d][1,3]dioxole

: 74-95-3
1,1-dibromomethane

: 97466-31-4
(3aS,4aS,7S,7aS,7bS)-7-((Z)-6-Chloro-hex-2-enyl)-2,2-dimethyl-6-methylene-hexahydro-cyclopenta[4,5]furo[2,3-d][1,3]dioxole

B: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
Stage #1: (3aS,4aS,6S,7S,7aS,7bS)-7-((Z)-6-Chloro-hex-2-enyl)-2,2-dimethyl-6-(toluene-4-sulfonyl)-hexahydro-cyclopenta[4,5]furo[2,3-d][1,3]dioxole With n-butyllithium In tetrahydrofuran; hexane at -100 - -73℃; Stage #2: 1,1-dibromomethane In tetrahydrofuran; hexane at -99 - -63℃;	A 96.4% B n/a

...Expand

: 1576-35-8
toluene-4-sulfonic acid hydrazide

: 74-88-4
methyl iodide

: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
With sodium acetate In ethanol for 15h; Heating;	95%

: 624-31-7
4-tolyl iodide

: 20277-69-4
sodium methansulfinate

: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
With copper(l) iodide In dimethyl sulfoxide for 24h; Heating;	95%
With copper(l) iodide; sodium L-prolinate In dimethyl sulfoxide at 80℃; for 24h;	93%
With potassium phosphate; copper(l) iodide; (2S,4R)-4-hydroxy-N-(2-methylnaphthalen-1-yl)pyrrolidine-2-carboxamide In dimethyl sulfoxide at 120℃; Sealed tube; Inert atmosphere;	90%

: 455-16-3
p-toluenesulfonyl fluoride

: 917-54-4
methyllithium

: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
In tetrahydrofuran at -78℃; for 0.333333h;	94%

: 623-13-2
4-methylphenyl methylsulfide

A: 934-72-5
Methyl p-tolyl sulfoxide

B: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
With chloro-trimethyl-silane In acetonitrile at -15℃; for 11h; Oxidation;	A 93% B 2 % Spectr.
With dihydrogen peroxide; titanium binaphthyl-bridged Schiff base at 4℃; for 6h; Product distribution; Further Variations:; Temperatures;	A 92% B 8%
With potassium sulfate; potassium hydrogensulfate; potassium peroxomonosulfate; N-(p-nitrobenzylidene)benzenesulfonamide; potassium carbonate; potassium hydrogencarbonate In dichloromethane at 25℃; for 0.5h; Product distribution; other sulfides; var. equiv of oxone; var. time;	A 91% B 5%

: 109-72-8, 29786-93-4
n-butyllithium

: 97673-24-0
(3aS,4aS,6S,7S,7aS,7bS)-7-((Z)-6-Chloro-hex-2-enyl)-2,2-dimethyl-6-(toluene-4-sulfonyl)-hexahydro-cyclopenta[4,5]furo[2,3-d][1,3]dioxole

: 74-95-3
1,1-dibromomethane

: (3aR,4aR,6S,7R,7aR,7bR)-6-Butyl-7-((Z)-6-chloro-hex-2-enyl)-2,2-dimethyl-6-(toluene-4-sulfonyl)-hexahydro-cyclopenta[4,5]furo[2,3-d][1,3]dioxole

: 97466-31-4
(3aS,4aS,7S,7aS,7bS)-7-((Z)-6-Chloro-hex-2-enyl)-2,2-dimethyl-6-methylene-hexahydro-cyclopenta[4,5]furo[2,3-d][1,3]dioxole

C: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
Stage #1: (3aS,4aS,6S,7S,7aS,7bS)-7-((Z)-6-Chloro-hex-2-enyl)-2,2-dimethyl-6-(toluene-4-sulfonyl)-hexahydro-cyclopenta[4,5]furo[2,3-d][1,3]dioxole With n-butyllithium In tetrahydrofuran; hexane at -68 - -48℃; Stage #2: n-butyllithium; 1,1-dibromomethane In tetrahydrofuran; hexane at -68 - -55℃;	A 1.1% B 91.3% C 3.6%

...Expand

: 934-72-5
Methyl p-tolyl sulfoxide

: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
With potassium superoxide; 2-Nitrobenzenesulfonyl chloride In acetonitrile at -30℃; for 6h;	90%
With 3-chloro-benzenecarboperoxoic acid	75%
With iodoxybenzene; bis(acetylacetonate)oxovanadium In benzene Heating;	70%

: 623-13-2
4-methylphenyl methylsulfide

A: 1519-39-7
(R)-methyl p-tolyl sulfoxide

B: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
With titanium(IV) isopropylate; Cumene hydroperoxide; C22H30O12 In dichloromethane; water at -20℃; for 1h; Kinetics; Reagent/catalyst; Concentration; Time; Solvent; Inert atmosphere; enantioselective reaction;	A 90% B n/a
Stage #1: 4-methylphenyl methylsulfide With bis(acetylacetonate)oxovanadium; (R)-2-((1-hydroxy-3,3-dimethylbutan-2-ylimino)methyl)-4,6-diiodophenol In chloroform at 20℃; for 0.5h; Stage #2: With dihydrogen peroxide In chloroform at 0℃; for 48h;	A 82% B n/a
With titanium(IV) isopropylate; diethyl (2R,3R)-tartrate; 1-(5-methylfuran-2-yl)hept-1-yl hydroperoxide In dichloromethane at 20℃; for 22h;	A 61% B 30%
Stage #1: 4-methylphenyl methylsulfide With titanium(IV) isopropylate; C51H54N2O4 In methanol; dichloromethane; water at 20℃; for 0.333333h; Inert atmosphere; Stage #2: With dihydrogen peroxide In methanol; dichloromethane; water at 0℃; for 1.5h; Inert atmosphere; enantioselective reaction;	A n/a B n/a

: 124-63-0
methanesulfonyl chloride

: 108-88-3
toluene

: 3185-99-7
Methyl p-tolyl sulfone

Conditions

Conditions	Yield
With phosphorus pentoxide at 170℃; for 0.5h; Large scale;	90%

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Specification

The Methyl p-tolyl sulfone, with the CAS registry number 3185-99-7, is also known as p-(Methylsulphonyl)toluene. It belongs to the product categories of Boron, Nitrile, Thio & TM-Cpds. Its EINECS registry number is 221-682-8. This chemical's molecular formula is C₈H₁₀O₂S and molecular weight is 170.23. What's more, both its IUPAC name and systematic name are the same which is called 1-Methyl-4-methylsulfonylbenzene.

Physical properties about Methyl p-tolyl sulfone are: (1)ACD/LogP: 0.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): 0.96; (5)ACD/BCF (pH 5.5): 3.16; (6)ACD/BCF (pH 7.4): 3.16; (7)ACD/KOC (pH 5.5): 79.3; (8)ACD/KOC (pH 7.4): 79.3; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 44.81 cm³; (15)Molar Volume: 147.4 cm³; (16)Surface Tension: 36.1 dyne/cm; (17)Density: 1.154 g/cm³; (18)Flash Point: 173.4 °C; (19)Enthalpy of Vaporization: 53.06 kJ/mol; (20)Boiling Point: 311.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00102 mmHg at 25 °C.

Preparation of Methyl p-tolyl sulfone: this chemical can be prepared by 1-Methyl-4-methylsulfanyl-benzene. The reaction occurs with reagent acetonitrile and other condition of heating for 5 hours. The yield is 91 %.

Methyl p-tolyl sulfone can be prepared by 1-Methyl-4-methylsulfanyl-benzene.

Uses of Methyl p-tolyl sulfone: (1) It is used as medicine, dye, veterinary medicine and synthetic intermediates; (2) it is used to produce other chemicals. For example, it can produce1-Bromomethyl-4-methanesulfonyl-benzene. This reaction needs reagents N-bromosuccinimide and AIBN at temperature of 60-65 °C. The reaction time is 1 hour. The yield is 77 %.

Methyl p-tolyl sulfone can produce1-Bromomethyl-4-methanesulfonyl-benzene.

When you are dealing with this chemical, you should be very careful. This chemical may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. It is irritating to respiratory system and skin. It has serious damage to eyes. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1ccc(cc1)C)C
(2) InChI: InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
(3) InChIKey: YYDNBUBMBZRNQQ-UHFFFAOYSA-N