Isobutyl benzenesulfonate

Base Information

• Chemical Name: Isobutyl benzenesulfonate
• CAS No.: 6214-18-2
• Molecular Formula: C9H12 O3 S
• Molecular Weight: 200.258
• Hs Code.: 2905199090
• DSSTox Substance ID: DTXSID30947636
• Wikidata: Q82925443
• Mol file: 6214-18-2.mol

Synonyms:Isobutyl benzenesulfonate;24698-43-9;2-methylpropyl benzenesulfonate;CCRIS 9154;Benzenesulfonic acid isobutyl ester;UNII-FF97SL9332;CCRIS 9152;FF97SL9332;Benzenesulfonic acid, isobutyl ester;isobutyl phenylsulfonate;i-butyl benzene sulfonate;SCHEMBL776370;DTXSID30947636;NFRRFEFZKGNYKS-UHFFFAOYSA-N;Benzenesulfonicacid,2-methylpropyl ester;Benzenesulfonicacid, 2-methylpropyl ester;LS-182310

Chemical Property of Isobutyl benzenesulfonate

Chemical Property:

• Appearance/Colour: Clear Colourless Oil
• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: N/A
• Refractive Index: 1.511
• Boiling Point: 307.278°C at 760 mmHg (Cal.) ref.
• Flash Point: 39.637°C (Cal.) ref.
• PSA: 51.75000
• Density: 1.143g/cm3 (Cal.) ref.
• LogP: 2.88110
• Storage Temp.: Refrigerator
• Solubility.: Soluble in chloroform and ethyl acetate.
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 214.06636548
• Heavy Atom Count: 14
• Complexity: 245

Purity/Quality:

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

IsopropylBenzenesulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COS(=O)(=O)C1=CC=CC=C1
• Uses: A sulfonate ester as potential genotoxic impurity in drug substances. A sulfonate ester that acts as a potential effects in drug substances impurity.

Technology Process of Isobutyl benzenesulfonate

There total 3 articles about Isobutyl benzenesulfonate 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:

benzenesulfonyl chloride (98-09-9) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl benzenesulfonate (6214-18-2)

Guidance literature:

With pyridine;

Reference yield:

2-iodo-propane (75-30-9) + benzenesulfonic acid (98-11-3) → isopropyl benzenesulfonate (6214-18-2)

Guidance literature:

With silver(l) oxide; Yield given. Multistep reaction; 1) acetonitrile; 2) acetonitrile, RT, 24 h;

DOI:10.1248/cpb.32.1326

Reference yield:

→ isopropyl benzenesulfonate (6214-18-2)

Guidance literature:

/BRN= 1107606/;

upstream raw materials:

benzenesulfonyl chloride

isopropyl alcohol

2-iodo-propane

benzenesulfonic acid

Downstream raw materials:

N,N'-di-p-tolylformamidine

isopropyl 2-formylbenzenesulfonate

isopropyl toluenesulphonate

sodium phenylsulfonate

Refernces

• 1、 -. "Methods for the preparation of biphenyl isoxazole sulfonamides". . . Retrieved 2008/06/13.
• 2、 Jacobson, Barry M.,Lewis, Edward S.. "Group Transfers. 2. Solvolysis of Isopropyl Arenesulfonates in Sulfolane". . p. 446 - 447. Retrieved 2007/10/02.