Cyclohexyl p-toluenesulfonate

Base Information

• Chemical Name: Cyclohexyl p-toluenesulfonate
• CAS No.: 953-91-3
• Deprecated CAS: 1058204-88-8
• Molecular Formula: C13H18O3S
• Molecular Weight: 254.35
• Hs Code.: 2906199090
• European Community (EC) Number: 213-468-8
• NSC Number: 127370,122484
• UNII: X5FBX5NR2A
• DSSTox Substance ID: DTXSID3061348
• Nikkaji Number: J298.561F
• Wikidata: Q81989424
• Mol file: 953-91-3.mol

Synonyms:Cyclohexyl p-toluenesulfonate;953-91-3;Cyclohexyl 4-methylbenzenesulfonate;CYCLOHEXYL TOSYLATE;Cyclohexyl p-tosylate;Cyclohexyl toluenesulfonate;p-Toluenesulfonic acid, cyclohexyl ester;Benzenesulfonic acid, 4-methyl-, cyclohexyl ester;Cyclohexyl p-toluenesulphonate;C13H18O3S;X5FBX5NR2A;EINECS 213-468-8;MFCD00014291;cyclohexyl 4-methylbenzene-1-sulfonate;NSC 122484;NSC 127370;NSC-122484;NSC-127370;Benzenesulfonic acid, cyclohexyl ester;Cyclohexyl-p-toluene sulfonate;cyclohexyltosylate;UNII-X5FBX5NR2A;cyclohexyl-p-toluenesulfonate;SCHEMBL361129;DTXSID3061348;AMY41563;AC9838;NSC122484;NSC127370;Cyclohexyl 4-methylbenzenesulfonate #;AKOS015840417;p-Toluenesulfonic Acid Cyclohexyl Ester;toluene-4-sulfonic acid cyclohexyl ester;AS-62201;SY050240;Toluene-4-sulfonic acid, cyclohexyl ester;4-methylbenzenesulfonic acid cyclohexyl ester;C2363;CS-0153018;FT-0624212;EN300-7224107;A845289

Chemical Property of Cyclohexyl p-toluenesulfonate

Chemical Property:

• Vapor Pressure: 1.07E-05mmHg at 25°C
• Melting Point: 45-46oC
• Boiling Point: 382.1°Cat760mmHg
• Flash Point: 184.9°C
• PSA: 51.75000
• Density: 1.19g/cm³
• LogP: 4.11380
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 254.09766561
• Heavy Atom Count: 17
• Complexity: 317

Purity/Quality:

98%,99%, ^*data from raw suppliers

Cyclohexyl4-Methylbenzenesulfonate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2CCCCC2

Technology Process of Cyclohexyl p-toluenesulfonate

There total 13 articles about Cyclohexyl p-toluenesulfonate 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%

p-toluenesulfonyl chloride (98-59-9) + cyclohexanol (108-93-0) → cyclohexyl tosylate (953-91-3)

Guidance literature:

With pyridine;

Reference yield: 95.0%

toluene-4-sulfonic acid (104-15-4) + cyclohexanol (108-93-0) → cyclohexyl tosylate (953-91-3)

Guidance literature:

cobalt(II) chloride; In 1,2-dichloro-ethane; for 1h; Heating;

DOI:10.1016/j.tetlet.2003.10.106

Reference yield: 91.0%

toluene-4-sulfonic acid (104-15-4) → cyclohexyl tosylate (953-91-3)

Guidance literature:

In dichloromethane; for 4h;

DOI:10.1016/S0040-4039(01)01683-5

upstream raw materials:

p-toluenesulfonyl chloride

cyclohexanol

cyclohexyl azoxytosylate

bicyclo<3.1.0>hexane

Downstream raw materials:

cyclohexyl acetate

cyclohexene

1,3-dimethyl-4-cyclohexylbenzene

1,3-dimethyl-5-cyclohexylbenzene

Refernces

• 1、 Meng, Kaicheng,Shim, Paul,Wang, Qingtin,Zhao, Shuai,Gu, Ting,Kahsai, Alem W.,Ahn, Seungkirl,Chen, Xin. "Design, synthesis, and functional assessment of Cmpd-15 derivatives as negative allosteric modulators for the β2-adrenergic receptor". . p. 2320 - 2330. Retrieved 2018/03/29.
• 2、 -. "Containing piperazinone quinazoline ketone PARP - 1/2 inhibitor and its preparation method, pharmaceutical composition and use thereof (by machine translation)". Paragraph 0380; 0381. . Retrieved 2017/09/08.