3-(2-Chlorophenyl)propionic acid

Base Information

• Chemical Name: 3-(2-Chlorophenyl)propionic acid
• CAS No.: 1643-28-3
• Molecular Formula: C9H9ClO2
• Molecular Weight: 184.622
• Hs Code.: 29163990
• European Community (EC) Number: 674-002-0
• NSC Number: 28954
• DSSTox Substance ID: DTXSID80167741
• Nikkaji Number: J136.390E
• Wikidata: Q72457398
• Mol file: 1643-28-3.mol

Synonyms:3-(2-Chlorophenyl)propionic acid;1643-28-3;3-(2-Chlorophenyl)propanoic acid;Benzenepropanoic acid, 2-chloro-;MFCD00016547;2-CHLORO-BENZENEPROPANOIC ACID;3-(2-Chlorophenyl)propionicacid;3-(2-chloro-phenyl)-propionic acid;2-Chlorobenzenepropanoic acid;SCHEMBL455219;beta-2-chlorophenylpropionic acid;AMY3857;DTXSID80167741;3-(2-chlorophenyl)-propanoic acid;NSC28954;1-(2-carboxyethyl)-2-chlorobenzene;3-(2-Chlorophenyl)propanoic acid #;BBL012110;NSC 28954;NSC-28954;STK397811;AKOS000112331;AB01190;CS-W016978;FS-1539;SY003324;FT-0613547;EN300-06750;A810556;AJ-087/41885657;J-510503;Z56943366;(S)-(-)-Acetylamino-3-(p-chlorophenyl)propionicacidmethylester

Chemical Property of 3-(2-Chlorophenyl)propionic acid

Chemical Property:

• Vapor Pressure: 0.000333mmHg at 25°C
• Melting Point: 94-96 °C
• Refractive Index: 1.5242 (estimate)
• Boiling Point: 306.577 °C at 760 mmHg
• PKA: 4.58(at 25℃)
• Flash Point: 139.213 °C
• PSA: 37.30000
• Density: 1.27 g/cm³
• LogP: 2.35720
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.0291072
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

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

3-(2-Chlorophenyl)propanoicacid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)CCC(=O)O)Cl

Technology Process of 3-(2-Chlorophenyl)propionic acid

There total 35 articles about 3-(2-Chlorophenyl)propionic 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: 94.0%

ethyl 3-(2-chlorophenyl)propanoate (30573-88-7) → 3-(2-chlorophenyl)propanoic acid (1643-28-3)

Guidance literature:

With potassium hydroxide; In ethanol; water; for 4h; Ambient temperature;

DOI:10.1016/S0040-4020(01)91335-3

Reference yield: 92.0%

trans-2-chlorocinnamic acid (704-96-1,939-58-2) → 3-(2-chlorophenyl)propanoic acid (1643-28-3)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethyl acetate; at 20 ℃; for 15h; under 760.051 Torr;

Reference yield: 79.0%

cycl-isopropylidene malonate (2033-24-1) + 2-chloro-benzaldehyde (89-98-5) → 3-(2-chlorophenyl)propanoic acid (1643-28-3)

Guidance literature:

With triethylammonium formate; at 95 - 100 ℃; for 72h;

DOI:10.1080/00397919508011439

upstream raw materials:

o-chlorocinnamic acid

diethyl 2-(2-chlorobenzyl)malonate

trans-2-chlorocinnamic acid

3-(2-chloro-phenyl)-propionitrile

Downstream raw materials:

3-(2-hydroxyphenyl)propionic acid

4-chloro-2,3-dihydro-1H-inden-1-one

2-(2-chloro-phenethyl)-5,6-dihydro-4H-[1,3]thiazine

(R)-3-(2-chlorophenyl)-N-(1-(3'-methoxyphenyl)ethyl)propanamide

Refernces

• 1、 Andersen, Ole A.,Barbeau, Olivier R.,Barker, John,Cain, Ricky,Centrella, Paolo A.,Clark, Matthew A.,Compper, Christel,Corbett, David,Cuozzo, John W.,Dejob, Magali,Dejonge, Boudewijn L. M.,Deng, Boer,Dickie, Anthony P.,Dorali, Alain,Etheridge, Donnya,Evans, Sian,Faulkner, Adele,Gadouleau, Elise,Gorman, Timothy,Haase, Denes,Holbrow-Wilshaw, Maisie,Hunt, Avery,Keefe, Anthony D.,Krulle, Thomas,Li, Xianfu,Lumley, Christopher,Mertins, Barbara,Napier, Spencer,Odedra, Rajesh,Papadopoulos, Kostas,Parkes, Alastair L.,Roumpelakis, Vasileios,Ryan, M. Dominic,Sanzone, Angelo,Sigel, Eric A.,Southey, Michelle,Soutter, Holly T.,Spear, Kate,Stein, Daniel B.,Thommes, Pia,Trimby, Emily,Troast, Dawn M.,Williams, Jennifer,Zahn, Michael,Zhang, Ying. "Discovery of Novel UDP- N-Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa". . p. 14377 - 14425. Retrieved 2021/10/25.
• 2、 Alkayal, Anas,Buckley, Benjamin R.,Malkov, Andrei V.,Montanaro, Stephanie,Tabas, Volodymyr,Wright, Iain A.. "Harnessing Applied Potential: Selective β-Hydrocarboxylation of Substituted Olefins". supporting information. . Retrieved 2020/02/13.