2,3,4,5,6-Pentamethylbenzyl chloride

Base Information

• Chemical Name: 2,3,4,5,6-Pentamethylbenzyl chloride
• CAS No.: 484-65-1
• Molecular Formula: C12H17Cl
• Molecular Weight: 196.72
• Hs Code.: 2903999090
• European Community (EC) Number: 207-608-7
• NSC Number: 98359
• UNII: 29A2Z83GHU
• DSSTox Substance ID: DTXSID0060066
• Nikkaji Number: J182.225J
• Wikidata: Q81989047
• Mol file: 484-65-1.mol

Synonyms:2,3,4,5,6-Pentamethylbenzyl chloride;484-65-1;Pentamethylbenzyl chloride;1-(Chloromethyl)-2,3,4,5,6-pentamethylbenzene;Benzene, (chloromethyl)pentamethyl-;(Chloromethyl)pentamethylbenzene;Benzene, 1-(chloromethyl)-2,3,4,5,6-pentamethyl-;29A2Z83GHU;EINECS 207-608-7;NSC 98359;NSC-98359;2,3,4,5,6-PENTAMETHYLBENZYLCHLORIDE;NCIOpen2_001846;UNII-29A2Z83GHU;C12H17Cl;SCHEMBL2917186;DTXSID0060066;CXUAEBDTJFKMBV-UHFFFAOYSA-;NSC98359;2,2-Dimethyl-3-hydroxypropionicacid;2,3,4,6-Pentamethylbenzyl chloride;2,4,5,6-Pentamethylbenzyl chloride;MFCD00000900;AKOS004907553;PS-10652;FT-0609337;P2046;D92184;EN300-111228;1-(chloromethyl)-2,3,4,5,6-pentamethyl-benzene;1-(Chloromethyl)-2,3,4,5,6-pentamethylbenzene #;W-202853;1-(chloromethyl)-2,3,4,5,6-pentamethylbenzene (en)

Chemical Property of 2,3,4,5,6-Pentamethylbenzyl chloride

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 0.00275mmHg at 25°C
• Melting Point: 80-85 °C
• Refractive Index: 1.517
• Boiling Point: 295.1 °C at 760 mmHg
• Flash Point: 128.2 °C
• PSA: 0.00000
• Density: 0.991 g/cm³
• LogP: 3.96740
• Sensitive.: Lachrymatory
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 196.1018782
• Heavy Atom Count: 13
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

2,3,4,5,6-Pentamethylbenzyl Chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,C
• Hazard Codes: Xi,C
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)CCl)C)C

Technology Process of 2,3,4,5,6-Pentamethylbenzyl chloride

There total 12 articles about 2,3,4,5,6-Pentamethylbenzyl chloride 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: 95.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + pentamethylbenzene, (700-12-9) → 2,3,4,5,6-pentamethylbenzyl chloride (484-65-1)

Guidance literature:

With hydrogenchloride; In water; acetic acid; at 60 - 65 ℃; for 6h;

DOI:10.1021/ja00188a048

Reference yield: 84.0%

Hexamethylbenzene (87-85-4) → 2,3,4,5,6-pentamethylbenzyl chloride (484-65-1)

Guidance literature:

With chloro-trimethyl-silane; 2,6-dichloropyridinium tetrafluoroborate; In acetonitrile; at 55 ℃; for 2h;

DOI:10.1055/s-2001-15150

Reference yield:

2,3,4,5,6-pentamethylbenzyl alcohol (484-66-2) → 2,3,4,5,6-pentamethylbenzyl chloride (484-65-1)

Guidance literature:

With chloro-trimethyl-silane; In dichloromethane; water; at 20 ℃; for 0.666667h;

DOI:10.1055/s-0034-1379226

upstream raw materials:

pentamethylbenzene,

Hexamethylbenzene

chloromethyl methyl ether

formaldehyd

Downstream raw materials:

1,3-bis(2,3,4,5,6-pentamethylbenzyl)imidazolinium chloride

2,2-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)-N-(pyridin-2-ylmethyl)propanamide

3-methyl-3-(2,3,4,5,6-pentamethylbenzyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,5-dione

1-(2,3,4,5,6-pentamethylbenzyl)-3-(n-butyl)-benzimidazolium chloride

Refernces

• 1、 Hanazaki,Nagakura. "-". . p. 2441,2442. Retrieved 1965.
• 2、 Tandiary, Michael Andreas,Masui, Yoichi,Onaka, Makoto. "Chlorination of benzylic and allylic alcohols with trimethylsilyl chloride enhanced by natural sodium montmorillonite". supporting information. p. 2639 - 2643. Retrieved 2015/01/09.
• 3、 Stavber,Kralj,Zupan. "Effective and versatile functionalisation of hexamethylbenzene using N-F reagents". . p. 1152 - 1154. Retrieved 2007/10/03.