4-tert-Butyltoluene

Base Information

• Chemical Name: 4-tert-Butyltoluene
• CAS No.: 98-51-1
• Molecular Formula: C11H16
• Molecular Weight: 148.248
• Hs Code.: 29029080
• European Community (EC) Number: 202-675-9
• ICSC Number: 1068
• NSC Number: 6589
• UN Number: 2667
• UNII: 589519D43L
• DSSTox Substance ID: DTXSID1024704
• Nikkaji Number: J54.420E
• Wikidata: Q20972145
• Metabolomics Workbench ID: 123541
• ChEMBL ID: CHEMBL1489547
• Mol file: 98-51-1.mol

Synonyms:4-tert-butyltoluene;para-tert-butyltoluene

Chemical Property of 4-tert-Butyltoluene

Chemical Property:

• Appearance/Colour: Clear colorless liquid with an aromatic gasoline-like odor
• Vapor Pressure: 0.646mmHg at 25°C
• Melting Point: -54 °C
• Refractive Index: n20/D 1.492(lit.)
• Boiling Point: 193.5 °C at 760 mmHg
• Flash Point: 54.4 °C
• PSA: 0.00000
• Density: 0.859 g/cm³
• LogP: 3.29250
• Storage Temp.: Flammables area
• Solubility.: 0.06 g/100 mL (20°C)
• Water Solubility.: 0.06 g/100 mL (20 ºC)
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 148.125200510
• Heavy Atom Count: 11
• Complexity: 111
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

4-tert-Butyltoluene >95.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,N
• Hazard Codes: Xn,T,N
• Statements: 10-20/21/22-36/37/38-23-22-52/53-51/53
• Safety Statements: 16-26-36/37/39-45-28A-61

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CC1=CC=C(C=C1)C(C)(C)C
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes and respiratory tract. Exposure far above the OEL could cause lowering of consciousness.
• Effects of Long Term Exposure: The substance may have effects on the central nervous system. This may result in tissue lesions.
• Uses: 4-tert-Butyltoluene is used as pharmaceutical intermediate, Solvent for resins, intermediate in organic synthesis. It is an intermediate for the production of the acaricide pyridaben.

Technology Process of 4-tert-Butyltoluene

There total 179 articles about 4-tert-Butyltoluene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

tert-butoxycarbonylamino-acetic acid 4-tert-butyl-benzyl ester → BOC-glycine (4530-20-5) + 4-tert-butyltoluene (98-51-1)

Guidance literature:

With hydrogen; palladium on activated charcoal; for 3h;

DOI:10.1016/j.tetlet.2004.07.010

Reference yield: 98.0%

3,3',5,5'-tetra(tert-butyl)biphenyl-2,2'-diol (6390-69-8) + toluene (108-88-3,15644-74-3,16713-13-6) → 2,2'-dihydroxybiphenyl (1806-29-7) + 4-tert-butyltoluene (98-51-1)

Guidance literature:

With Nafion-H; for 2h; Heating;

DOI:10.1021/jo00385a048

Reference yield: 90.0%

1-(tert-butyl)-4-{[4-(tert-butyl)benzyl]oxy}benzene (1415730-50-5) → tert-butylbenzene (253185-03-4,253185-04-5) + tert-butylcyclohexane (3178-22-1) + 4-tert-butyltoluene (98-51-1) + 1-(tert-butyl)-4-methylcyclohexane (75736-66-2)

Guidance literature:

With hydrogen; In water; at 270 ℃; for 3h; under 16501.7 Torr;

DOI:10.1039/c5gc00326a

upstream raw materials:

phosgene

diethyl ether

(4-tert-butyl-benzyl)-(4-methyl-benzyl)-ether

isopropylmagnesium bromide

Downstream raw materials:

(4-tert-butyl-benzyl)-succinic acid-anhydride

1-methyl-2-chloromethyl-4-(1,1-dimethylethyl)benzene

3, 5-di-tert-butyltoluene

2-bromo-4-tert-butyl-1-methylbenzene

Refernces

The Reaction of Sulfenyl Chlorides with Trialkyl Phosphites1

10.1021/ja01606a062

The study investigates the reaction of sulfenyl chlorides with trialkyl phosphites, resulting in the formation of esters of monothiophosphoric acid. Various alkyl and aromatic sulfenyl chlorides, such as methanesulfenyl chloride, benzenesulfenyl chloride, and p-chloroethanesulfenyl chloride, were reacted with triethyl phosphite, tri-n-propyl phosphite, and tri-n-butyl phosphite. The reactions were rapid, even at Dry Ice temperatures, indicating a nucleophilic displacement of chloride accompanied by the elimination of alkyl chloride. The study also compared the reactivity of these sulfenyl chlorides with that of sulfur monochloride and noted that the sulfenyl chlorides reacted at least as readily as acyl halides, which are known to react exothermally with tertiary phosphites. The compounds synthesized were used for biological testing in cancer chemotherapy studies, with particular interest in the 6-chloro thioester as a potential mustard analog.

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