1,4-Di-tert-butylbenzene

Base Information

• Chemical Name: 1,4-Di-tert-butylbenzene
• CAS No.: 1012-72-2
• Molecular Formula: C14H22
• Molecular Weight: 190.329
• Hs Code.: 29029090
• European Community (EC) Number: 213-790-9
• NSC Number: 6342
• UNII: 55PTX4KH71
• DSSTox Substance ID: DTXSID4061410
• Nikkaji Number: J47.002C
• Wikidata: Q27261326
• ChEMBL ID: CHEMBL1795573
• Mol file: 1012-72-2.mol

Synonyms:1,4-di-tert-butylbenzene;para-di-tert-butylbenzene

Chemical Property of 1,4-Di-tert-butylbenzene

Chemical Property:

• Appearance/Colour: white crystals or crystalline powder
• Vapor Pressure: 0.0744mmHg at 25°C
• Melting Point: 76-78 °C(lit.)
• Refractive Index: 1.477
• Boiling Point: 236 °C at 760 mmHg
• Flash Point: 96.9 °C
• PSA: 0.00000
• Density: 0.854 g/cm³
• LogP: 4.28160
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water. Soluble in ethanol, benzene, carbon tetrachloride.
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 190.172150702
• Heavy Atom Count: 14
• Complexity: 147

Purity/Quality:

99% min ^*data from raw suppliers

1,4-Di-tert-butylbenzene >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N
• Statements: 50/53
• Safety Statements: 22-24/25-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(C)(C)C
• Uses: 1,4-di-tert-butylbenzene (DTBB) is used as a crystallized form from several organic solvents to study the effect of solvents and crystallization conditions on its habit. It is also used as a solvent and an intermediate in the manufacture of other organic compounds for the finished products of such as curing agents, engineering plastics and cross-linking agents. 1,4-di-tert-butylbenzene (DTBB) is crystallized from several organic solvents to study the effect of solvents and crystallization conditions on its habit.

Technology Process of 1,4-Di-tert-butylbenzene

There total 91 articles about 1,4-Di-tert-butylbenzene 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: 96.0%

5-(2-(4-(tert-butyl)phenyl)propan-2-yl)-2,2-dimethyl-1,3-dioxane-4,6-dione (1381982-70-2) + trimethylaluminum (75-24-1) → 1,4-di-tert-butylbenzene (1012-72-2)

Guidance literature:

In n-heptane; dichloromethane; at 20 ℃; for 0.333333h;

DOI:10.1021/ol301442z

Reference yield: 80.0%

1.4-dibromobenzene (106-37-6) + tert-butylmagnesium chloride (677-22-5) → 1,4-di-tert-butylbenzene (1012-72-2)

Guidance literature:

tert-butylmagnesium chloride; With bis(acetylacetonate)nickel(II); 1-(2-carboxyethyl)-3-mesityl-1H-imidazol-3-ium chloride; lithium tert-butoxide; In tetrahydrofuran; diethyl ether; at 0 ℃; for 0.166667h; Inert atmosphere;

1.4-dibromobenzene; In tetrahydrofuran; diethyl ether; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1002/chem.201100909

Reference yield: 77.0%

1-bromo-4-tert-butylbenzene (3972-65-4) + tert-butylmagnesium chloride (677-22-5) → 1,4-di-tert-butylbenzene (1012-72-2)

Guidance literature:

With 1.54H₂O*Cl₂Ni; 1,3-bis(cyclohexyl)imidazolium tetrafluoroborate; In tetrahydrofuran; at -10 ℃; for 1.5h; Inert atmosphere;

DOI:10.1021/ja202769t

upstream raw materials:

tert-butylbenzene

2-methyl-propan-1-ol

2-methylpropan-2-thiol

Isopropylbenzene

Downstream raw materials:

(E)-4-(4-(tert-butyl)phenyl)-4-oxobut-2-enoic acid

1,3,5-Tri-tert-butylbenzene

4-tert-butylbenzenesulfonyl chloride

2,5-di-tert-butylnitrobenzene

Refernces

• 1、 Finnegan,Knutson. "". . p. 3429. Retrieved 1968.
• 2、 Condon,Burgoyne. "-". . p. 4021. Retrieved 1951.
• 3、 Bailey, William F.,Luderer, Mark R.,Jordan, Kevin P.. "Effect of solvent on the lithium-bromine exchange of aryl bromides: Reactions of n-butyllithium and tert-butyllithium with 1-bromo-4-tert- butylbenzene at 0 °C". . p. 2825 - 2828. Retrieved 2006.
• 4、 Fu,He,Lei,Luo. "Perfluorooctanesulfonic acid catalyzed Friedel-Crafts alkylation with alkyl halides". . p. 1273 - 1279. Retrieved 1991.
• 5、 Simons,Archer. "-". . p. 986,2954. Retrieved 1938.
• 6、 Simons,Archer. "-". . p. 2953. Retrieved 1938.
• 7、 Ipatieff,Pines. "-". . p. 1056. Retrieved 1936.
• 8、 Li, Zhengning,Zheng, Zhuo,Chen, Huilin. "10a.A convenient synthesis of 3,5-di-(t-butyl)bromobenzene from benzene". . p. 202 - 203. Retrieved 2000.
• 9、 Nesterov,Nazmutdinov,Sarkisova,Nesterova,Vodenkova. "Determination of critical temperatures for mixtures of alkylbenzenes". . p. 434 - 441. Retrieved 2007.
• 10、 Zook,Paviak. "". . p. 2501. Retrieved 1955.