Isopropyl 4-methylbenzenesulfonate

Base Information

• Chemical Name: Isopropyl 4-methylbenzenesulfonate
• CAS No.: 2307-69-9
• Molecular Formula: C10H14O3S
• Molecular Weight: 214.285
• Hs Code.: 29041000
• European Community (EC) Number: 218-989-4
• UNII: 14TSY160FA
• Nikkaji Number: J213.182J
• Wikidata: Q27251647
• Mol file: 2307-69-9.mol

Synonyms:Isopropyl 4-methylbenzenesulfonate;2307-69-9;Isopropyl p-Toluenesulfonate;isopropyl tosylate;Isopropyl toluene-4-sulphonate;Isopropyl p-Tosylate;Isopropyl toluene-4-sulfonate;2-propyl tosylate;Benzenesulfonic acid, 4-methyl-, 1-methylethyl ester;propan-2-yl 4-methylbenzenesulfonate;UNII-14TSY160FA;14TSY160FA;CCRIS 9149;EINECS 218-989-4;MFCD00968877;isopropyl-p-toluene sulphonate;isopropyl p-toluene sulfonate;SCHEMBL143705;p-Toluene Sulfonyl Isopropyl Ester;Isopropyl 4-methylbenzenesulfonate #;p-Toluenesulfonic acid isopropyl ester;AKOS007930028;AM86784;CS-W001243;Toluene-4-sulfonic acid isopropyl ester;propan-2-yl 4-methylbenzene-1-sulfonate;DS-18481;SY064916;p-toluenesulfonic acid, 1-methylethyl ester;FT-0634193;ISO-PROPYL P-TOLUENESULFONATE [USP-RS];P-TOLUENESULFONIC ACID, ISOPROPYL ESTER;EN300-7043141;A816558;W-107433;Q27251647

Chemical Property of Isopropyl 4-methylbenzenesulfonate

Chemical Property:

• Vapor Pressure: 0.00088mmHg at 25°C
• Melting Point: 20 °C
• Refractive Index: 1.507
• Boiling Point: 314.1 °C at 760 mmHg
• Flash Point: 143.7 °C
• PSA: 51.75000
• Density: 1.163 g/cm³
• LogP: 3.18950
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.06636548
• Heavy Atom Count: 14
• Complexity: 256

Purity/Quality:

99% ^*data from raw suppliers

Isopropylp-Tosylate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(C)C
• Uses: Isopropyl p-Tosylate is a sulfonic acid ester, a potentialy alkylating agent. Studies suggest Isopropyl p-Tosylate may exert genotoxic effects in bacterial and mammalian cell systems.

Technology Process of Isopropyl 4-methylbenzenesulfonate

There total 19 articles about Isopropyl 4-methylbenzenesulfonate 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: 99.0%

toluene-4-sulfonic acid (104-15-4) + isopropyloxy(diphenyl)-λ6-sulfanenitrile (143885-03-4) → toluene-4-sulfonic acid isopropyl ester (2307-69-9) + S,S-diphenylsulphoximine (22731-83-5)

Guidance literature:

In chloroform-d1; at 20 ℃; for 0.25h;

DOI:10.1002/hc.20006

Reference yield: 94.0%

p-toluenesulfonyl chloride (98-59-9) + isopropyl alcohol (67-63-0,8013-70-5) → toluene-4-sulfonic acid isopropyl ester (2307-69-9)

Guidance literature:

With pyridine; at 0 ℃; for 3h;

DOI:10.1021/ja963944q

Reference yield: 90.0%

2-iodo-propane (75-30-9) + [hydroxy(tosyloxy)iodo]benzene (27126-76-7) → toluene-4-sulfonic acid isopropyl ester (2307-69-9)

Guidance literature:

In chloroform; at 25 ℃; for 1h; further solvent;

DOI:10.1007/BF00954382

upstream raw materials:

p-toluenesulfonyl chloride

isopropyl alcohol

di-isopropyl ether

acetyl p-toluenesulfonate

Downstream raw materials:

1-isopropylnaphthalene

o-isopropylanisole

1-methoxy-4-(1-methylethyl)benzene

ethyl 2-cyano-3-methyl-2-phenylbutanoate

Refernces

• 1、 Tipson,Clapp,Cretcher. "-". . p. 133,134. Retrieved 1947.
• 2、 Fraser,Hoffmann. "-". . p. 425. Retrieved 1967.
• 3、 Liu, Yin,Gong, Yanjun,Guo, Yongxian,Xiong, Wei,Zhang, Yifan,Zhao, Jincai,Che, Yanke,Manners, Ian. "Emergent Self-Assembly Pathways to Multidimensional Hierarchical Assemblies using a Hetero-Seeding Approach". supporting information. p. 13484 - 13490. Retrieved 2019/10/28.
• 4、 Iazykov, Mykyta,Canle, Moisés,Santaballa, J. Arturo,Rublova, Ludmila. "Propanolysis of arenesulfonyl chlorides: Nucleophilic substitution at sulfonyl sulfur". . . Retrieved 2017/09/08.