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1,2,3,5-TETRAMETHYLBENZENE is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

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  • 527-53-7 Structure
  • Basic information

    1. Product Name: 1,2,3,5-TETRAMETHYLBENZENE
    2. Synonyms: 1,2,3,5-tetramethyl-benzen;1,2,3,5-tetramethylbenzene,mixturewithdurene;1,3,4,5-tetramethylbenzene;Tetramethylbenzene;1,2,3,5-Tetramethtylbenzene;1,2,3,5-TETRAMETHYLBENZENE, TECH., 85+%;Benzene, 1,2,3,5-tetramethyl-;IZODURENE
    3. CAS NO:527-53-7
    4. Molecular Formula: C10H14
    5. Molecular Weight: 134.22
    6. EINECS: 208-417-1
    7. Product Categories: N/A
    8. Mol File: 527-53-7.mol
    9. Article Data: 44
  • Chemical Properties

    1. Melting Point: -24°
    2. Boiling Point: 198°C
    3. Flash Point: 63°C
    4. Appearance: /
    5. Density: 0,89 g/cm3
    6. Vapor Pressure: 0.489mmHg at 25°C
    7. Refractive Index: n20/D 1.512(lit.)
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. Water Solubility: Insoluble in water
    11. Merck: 14,5166
    12. CAS DataBase Reference: 1,2,3,5-TETRAMETHYLBENZENE(CAS DataBase Reference)
    13. NIST Chemistry Reference: 1,2,3,5-TETRAMETHYLBENZENE(527-53-7)
    14. EPA Substance Registry System: 1,2,3,5-TETRAMETHYLBENZENE(527-53-7)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 20/21/22-36/37/38-36
    3. Safety Statements: 26-36/37/39-24/25-23-45
    4. RIDADR: 3082
    5. WGK Germany:
    6. RTECS: DC0475000
    7. HazardClass: N/A
    8. PackingGroup: N/A
    9. Hazardous Substances Data: 527-53-7(Hazardous Substances Data)

527-53-7 Usage

Chemical Properties

clear colourless to pale yellow liquid

Uses

Organic synthesis.

Synthesis Reference(s)

Journal of the American Chemical Society, 79, p. 6277, 1957 DOI: 10.1021/ja01580a044Organic Syntheses, Coll. Vol. 2, p. 360, 1943

General Description

A pale yellow to white liquid with a camphor-like odor. Flash point 165°F. Less dense than water and only negligibly soluble in water. Slightly irritates the skin and eyes. Slightly toxic by ingestion but may irritate the mouth, throat and gastrointestinal tract.

Air & Water Reactions

Insoluble in water.

Reactivity Profile

Vigorous reactions, sometimes amounting to explosions, can result from the contact between aromatic hydrocarbons, such as 1,2,3,5-TETRAMETHYLBENZENE, and strong oxidizing agents. They can react exothermically with bases and with diazo compounds. Substitution at the benzene nucleus occurs by halogenation (acid catalyst), nitration, sulfonation, and the Friedel-Crafts reaction.

Hazard

Liquid. Soluble in alcohol and ether; insoluble in water. Combustible.

Health Hazard

CALL FOR MEDICAL AID. LIQUID: Irritating to skin, eyes, and respiratory tract. Remove contaminated clothing and shoes. Flush affected areas with plenty of water. IF IN EYES, hold eyelids open and flush with plenty of water. VAPORS: Irritating to skin, eyes and respiratory tract. Move to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen. IF IN EYES, hold eyelids open and flush with plenty of water. Harmful if inhaled or swallowed. Vapor or mist is irritating to the eyes, mucous membranes, and upper respiratory tract. Prolonged contact can cause dermititis, and prolonged exposure can cause nausea, dizziness and headache.

Fire Hazard

Combustible.

Purification Methods

Reflux isodurene over sodium and distil it under reduced pressure. [Smith Org Synth Coll Vol II 248 1943, Beilstein 5 H 430, 5 II 329, 5 III 976, 5 IV 1073.]

Check Digit Verification of cas no

The CAS Registry Mumber 527-53-7 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,2 and 7 respectively; the second part has 2 digits, 5 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 527-53:
(5*5)+(4*2)+(3*7)+(2*5)+(1*3)=67
67 % 10 = 7
So 527-53-7 is a valid CAS Registry Number.
InChI:InChI=1/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3

527-53-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 1,2,3,5-Tetramethylbenzene

1.2 Other means of identification

Product number -
Other names 3,4,5-trimethyl-toluene

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Solvents (which become part of product formulation or mixture)
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:527-53-7 SDS

527-53-7Relevant articles and documents

Experimental Determination of Internal Energy Barriers in the Gas-Phase Aromatic Alkylation by Dimethylchloronium Ions

Speranza, Maurizio,Laguzzi, Guiseppe

, p. 30 - 34 (1988)

The temperature and pressure dependence of the substrate selectivity of the alkylation of mesitylene (M) and p-xylene (X) by radiolytically formed CH3ClCH3+ ions have been investigated in CH3Cl gas at pressure between 50 and 760 Torr in the range 40-140 deg C.The Arrhenius plot of the empirical kM/kX ratio measured at 760 Torr is linear over the entire temperature range investigated, and its slope corresponds to a difference of 2.2 +/- 0.2 kcal mol-1 between the activation energy for the CH3ClCH3+ methylation of the p-xylene and mesitylene.A pressure-dependence study of the same competition reactions carried out at 100 deg C points to 300 Torr as the pressure limit, below which the correspondence between the phenomenological Arrhenius-plot slope and the actual activation-barrier difference is not any longer warranted.This conclusion is further corroborated by a comparison of the present results with those derived for the same reactions from reactant ion monitoring (RIM) "high-pressure" mass spectrometry at 0.5-1.2 Torr.The large discrepancy observed is interpreted as evidence that above 300 Torr the activation mechanism of the CH3ClCH3+ methylation of arenes, a typical ion-molecule process, is essentially thermal and that, below this limit, coexistence of both thermal and electrostatic activation mechanisms as well as incomplete equilibration of the internal energy of the reactants make Arrhenius plots hardly a measure of the activation barriers involved in the gas-phase aromatic alkylations.

Coupling Photocatalysis and Substitution Chemistry to Expand and Normalize Redox-Active Halides

Rathnayake, Manjula D.,Weaver, Jimmie D.

, p. 2036 - 2041 (2021/04/05)

Photocatalysis can generate radicals in a controlled fashion and has become an important synthetic strategy. However, limitations due to the reducibility of alkyl halides prevent their broader implementation. Herein we explore the use of nucleophiles that can substitute the halide and serve as an electron capture motif that normalize the variable redox potentials across substrates. When used with photocatalysis, bench-stable, commercially available collidinium salts prove to be excellent radical precursors with a broad scope.

The Selective Conversion of Methyl and Ethyl Acetate to High Content Alkyl Aromatic Hydrocarbons over H-ZSM5

Dabbagh, H. A.,Hassanpour, J.

, p. 1284 - 1290 (2020/12/02)

Abstract: This research is devoted to a catalytic process using the H-ZSM5 catalyst for the conversion of methyl and ethyl acetate to hydrocarbon aromatics. These reactions are carried out in a fixed bed reactor under atmospheric pressure at 370°C. The distribution of products was measured by GC-Mass spectrometer. The variation of weight hourly space velocity (WHSV) on the conversion of these esters to aromatic hydrocarbons showed a significant effect on carbon distribution. The deactivation catalyst by time was monitored using product selectivity and conversion. The production of alkyl and poly alkyl aromatic compounds was formed under controlled conditions. The advantages of these methods are the formation of a higher concentration of octane number booster poly alkyl aromatic compounds (mono-aromatics) from esters as starting materials. Moreover, the catalyst lifetime on stream was investigated and exhibited longer catalyst lifetime for ethyl acetate conversion than methyl acetate.

Decyanation method of nitrile organic compound

-

Paragraph 0051-0054, (2020/02/10)

The invention provides a decyanation method of a nitrile organic compound. The nitrile organic compound shown in a general formula (1), a sodium reagent, crown ether and a proton donor are subjected to decyanation reaction in an organic solvent I to generate an organic compound shown in a general formula (2). According to the method, a Na/15-crown-5/H2O system is adopted, so that nitrile organic matters can be converted into a decyanation product, and the generation of amine byproducts is inhibited. The new method does not need to use liquid ammonia as a solvent, and is safer and more convenient to operate. The required sodium dispersoid is low in price; and the 15-crown-5 can be recycled and repeatedly used. The method has the advantages of good chemical selectivity, wide substrate application range, good functional group compatibility and the like.

Reductive Cleavage of Unactivated Carbon-Cyano Bonds under Ammonia-Free Birch Conditions

An, Jie,Ding, Yuxuan,Luo, Shihui,Ma, Lifu

, (2019/11/29)

A general protocol for the reductive cleavage of unactivated carbon-cyano bonds in aliphatic nitriles has been achieved under single-electron-transfer conditions using Na/15-crown-5/H2O. Electron is supplied by the electride derived from bench-stable sodium dispersions and recoverable 15-crown-5. H2O provides the proton source and suppresses the reduction of aromatic moieties. Compared with the Na/NH3 electride system generated under traditional Birch conditions, this ammonia-free electride system is more practical and features better reactivity and chemoselectivity for the decyanations of a broad range of aliphatic nitriles.

Selective Hydrogenations and Dechlorinations in Water Mediated by Anionic Surfactant-Stabilized Pd Nanoparticles

La Sorella, Giorgio,Sperni, Laura,Canton, Patrizia,Coletti, Lisa,Fabris, Fabrizio,Strukul, Giorgio,Scarso, Alessandro

supporting information, p. 7438 - 7446 (2018/05/29)

We report a facile, inexpensive, and green method for the preparation of Pd nanoparticles in aqueous medium stabilized by anionic sulfonated surfactants sodium 1-dodecanesulfonate 1a, sodium dodecylbenzenesulfonate 1b, dioctyl sulfosuccinate sodium salt 1c, and poly(ethylene glycol) 4-nonylphenyl-3-sulfopropyl ether potassium salt 1d simply obtained by stirring aqueous solutions of Pd(OAc)2 with the commercial anionic surfactants further treated under hydrogen atmosphere for variable amounts of time. The aqueous Pd nanoparticle solutions were tested in the selective hydrogenation reactions of aryl-alcohols, -aldehydes, and -ketones, leading to complete conversion to the deoxygenated products even in the absence of strong Br?nsted acids in the reduction of aromatic aldehydes and ketones, in the controlled semihydrogenation of alkynes leading to alkenes, and in the efficient hydrodechlorination of aromatic substrates. In all cases, the micellar media were crucial for stabilizing the metal nanoparticles, dissolving substrates, steering product selectivity, and enabling recycling. What is interesting is also that a benchmark catalyst like Pd/C can often be surpassed in activity and/or selectivity in the reactions tested by simply switching to the appropriate commercially available surfactant, thereby providing an easy to use, flexible, and practical catalytic system capable of efficiently addressing a variety of synthetically significant hydrogenation reactions.

Trimethylphosphate as a Methylating Agent for Cross Coupling: A Slow-Release Mechanism for the Methylation of Arylboronic Esters

He, Zhi-Tao,Li, Haoquan,Haydl, Alexander M.,Whiteker, Gregory T.,Hartwig, John F.

supporting information, p. 17197 - 17202 (2018/12/14)

A methyl group on an arene, despite its small size, can have a profound influence on biologically active molecules. Typical methods to form a methylarene involve strong nucleophiles or strong and often toxic electrophiles. We report a strategy for a new, highly efficient, copper and iodide co-catalyzed methylation of aryl- and heteroarylboronic esters with the mild, nontoxic reagent trimethylphosphate, which has not been used previously in coupling reactions. We show that it reacts in all cases tested in yields that are higher than those of analogous copper-catalyzed reactions of MeOTs or MeI. The combination of C-H borylation and this methylation with trimethylphosphate provides a new approach to the functionalization of inert C-H bonds and is illustrated by late-stage methylation of four medicinally active compounds. In addition, reaction on a 200 mmol scale demonstrates reliability of this method. Mechanistic studies show that the reaction occurs by a slow release of methyl iodide by reaction of PO(OMe)3 with iodide catalyst, rather than the typical direct oxidative addition to a metal center. The low concentration of the reactive electrophile enables selective reaction with an arylcopper intermediate, rather than nucleophilic groups on the arylboronate, and binding of tert-butoxide to the boronate inhibits reaction of the electrophile with the tert-butoxide activator to form methyl ether.

Arene oxidation with malonoyl peroxides

Dragan, Andrei,Kubczyk, Tomasz M.,Rowley, Julian H.,Sproules, Stephen,Tomkinson, Nicholas C. O.

supporting information, p. 2618 - 2621 (2015/06/16)

Malonoyl peroxide 7, prepared in a single step from the commercially available diacid, is an effective reagent for the oxidation of aromatics. Reaction of an arene with peroxide 7 at room temperature leads to the corresponding protected phenol which can be unmasked by aminolysis. An ionic mechanism consistent with the experimental findings and supported by isotopic labeling, Hammett analysis, EPR investigations, and reactivity profile studies is proposed.

Methylbenzene hydrocarbon pool in methanol-to-olefins conversion over zeolite H-ZSM-5

Wang, Chao,Xu, Jun,Qi, Guodong,Gong, Yanjun,Wang, Weiyu,Gao, Pan,Wang, Qiang,Feng, Ningdong,Liu, Xiaolong,Deng, Feng

, p. 127 - 137 (2015/11/09)

The formation and reactivity of a methylbenzenes (MBs) hydrocarbon pool in the induction period of the methanol-to-olefins (MTO) reaction over zeolite H-ZSM-5 was investigated and the mechanistic link of MBs to ethene and propene was revealed. Time evolution analysis of the formed MBs and 12C/13C methanol-switching experiments indicate that in the induction period bulkier compounds such as tetraMB and pentaMB have higher reactivity than their lighter counterparts such as p/m-diMB and triMB. By correlating the distribution of MBs trapped on H-ZSM-5 with ethene and propene, we found that tetraMB and pentaMB favor the formation of propene, while p/m-diMB and triMB mainly contribute to the formation of ethene. On the basis of this relationship, the olefin (ethene and propene) selectivity can be controlled by regulating the distribution of trapped MBs by varying the silicon-to-aluminum ratio of ZSM-5, reaction temperature, and space velocity. The reactivity of MBs and the correlation of MBs with olefins were also verified under steady-state conditions. By observation of key cyclopentenyl and pentamethylbenzenium cation intermediates using in situ solid-state NMR spectroscopy, a paring mechanism was proposed to link MBs with ethene and propene. P/M-diMB and triMB produce ethylcyclopentenyl cations followed by splitting off of ethene, while tetraMB and pentaMB generate propyl-attached intermediates, which eventually produce propene. This work provides new insight into the MBs hydrocarbon pool in MTO chemistry.

Pentafluorophenyl Silver: Structure and Bonding of Arene Solvates

Ibad, Muhammad Farooq,Schulz, Axel,Villinger, Alexander

supporting information, p. 3893 - 3901 (2015/08/19)

The synthesis and full characterization of a series of AgC6F5·arene complexes (arene = RC6H5 with R = Me, Et; R2C6H4, R3C6H3, R4C6H2, and R5C6H with R = Me) are presented. The structure and bonding are discussed on the basis of X-ray and theoretical studies with respect to the substitution pattern at the arene. Additionally, the structure of neat AgC6F5 and a facile way to generate crystals of pure AgC6F5 are reported. (Figure Presented).

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