3-(4-(Chlorosulfonyl)phenyl)propanoic acid

Base Information

• Chemical Name: 3-(4-(Chlorosulfonyl)phenyl)propanoic acid
• CAS No.: 63545-54-0
• Molecular Formula: C9H9ClO4S
• Molecular Weight: 248.687
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID50374066
• Wikidata: Q72459461
• Mol file: 63545-54-0.mol

Synonyms:63545-54-0;3-(4-(Chlorosulfonyl)phenyl)propanoic acid;p-Chlorosulfonyldihydrocinnamic acid;3-(4-chlorosulfonylphenyl)propanoic Acid;3-[4-(chlorosulfonyl)phenyl]propanoic acid;4-(chlorosulfonyl)benzenepropanoic acid;Benzenepropanoicacid, 4-(chlorosulfonyl)-;SCHEMBL40250;DTXSID50374066;MFCD02179510;AKOS001104761;AB11278;FS-5630;3-(4-chlorosulfonyl-phenyl)-propionic acid;CS-0157417;EN300-12351;E75912;p-Chlorosulfonyldihydrocinnamic acid, AldrichCPR;Z99601142

Chemical Property of 3-(4-(Chlorosulfonyl)phenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 3.56E-07mmHg at 25°C
• Melting Point: 130-134 °C
• Refractive Index: 1.571
• Boiling Point: 402℃
• PKA: 4.40±0.10(Predicted)
• Flash Point: 197℃
• PSA: 79.82000
• Density: 1.462
• LogP: 2.71210
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: It reacts with water.
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 247.9910076
• Heavy Atom Count: 15
• Complexity: 312

Purity/Quality:

99% ^*data from raw suppliers

p-Chlorosulfonyldihydrocinnamicacid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCC(=O)O)S(=O)(=O)Cl
• Uses: 3-(4-Chlorosulfonylphenyl)propionic acid is used as pharmaceutical intermediate.

Technology Process of 3-(4-(Chlorosulfonyl)phenyl)propanoic acid

There total 2 articles about 3-(4-(Chlorosulfonyl)phenyl)propanoic acid 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: 12.0%

3-Phenylpropionic acid (501-52-0) → 3-(4-(chlorosulfonyl)phenyl)propanoic acid (63545-54-0)

Guidance literature:

With chlorosulfonic acid; at -5 - 0 ℃; for 2.25h;

Reference yield:

→ 3-(4-(chlorosulfonyl)phenyl)propanoic acid (63545-54-0)

Guidance literature:

Reference yield: 64.0%

3-(4-(chlorosulfonyl)phenyl)propanoic acid (63545-54-0) + (4-bromophenyl)hydrazine (589-21-9) → 3-(4-{[2-(4-bromophenyl)hydrazinyl]sulfonyl}phenyl)propanoic acid (1620001-62-8)

Guidance literature:

In dichloromethane; at 20 ℃; for 3h;

DOI:10.1016/j.bmcl.2014.05.084

upstream raw materials:

3-Phenylpropionic acid

Downstream raw materials:

C₉H₈Cl₂O₃S

3-(4-Chlorsulfonylphenyl)-propionic acid-tert.-butylester

3-(4-chlorosulfonyl-phenyl)-propionic acid 2-(toluene-4-sulfonyl)ethyl ester

3-(4-{[2-(4-bromophenyl)hydrazinyl]sulfonyl}phenyl)propanoic acid

Refernces

• 1、 -. "PRODRUGS OF PROTON PUMP INHIBITORS". Page 196. . Retrieved 2010/02/06.