3-(4-Chlorophenoxy)propanoic acid

Base Information

• Chemical Name: 3-(4-Chlorophenoxy)propanoic acid
• CAS No.: 3284-79-5
• Molecular Formula: C9H9ClO3
• Molecular Weight: 200.622
• Hs Code.: 2918990090
• European Community (EC) Number: 221-932-6
• NSC Number: 48113
• UNII: 8HMN86HH6G
• DSSTox Substance ID: DTXSID30186508
• Nikkaji Number: J262.385D
• Wikidata: Q83057813
• Mol file: 3284-79-5.mol

Synonyms:3-(4-Chlorophenoxy)propanoic acid;3284-79-5;3-(p-Chlorophenoxy)propionic acid;3-(4-Chlorophenoxy)propionic acid;3-(4-Chloro-phenoxy)-propionic acid;MFCD00043504;Propanoic acid, 3-(4-chlorophenoxy)-;3-(4-Chlorophenoxy)-propanoic acid;EINECS 221-932-6;NSC-48113;NSC48113;Maybridge3_005609;8HMN86HH6G;Oprea1_027195;Oprea1_697861;SCHEMBL355627;3-p-chlorophenoxypropionic acid;3-(4-Chlorophenoxy)propanoicacid;DTXSID30186508;HMS1446O21;AC7980;NSC 48113;RJC 00752;STK317914;3-(4-Chlorophenoxy)propanoic acid #;AKOS000103351;CS-W015588;Propionic acid, 3-(4-chlorophenoxy)-;IDI1_016996;NCGC00341567-01;3-(4-Chlorophenoxy)propionic acid, 97%;SY008353;TS-00336;BB 0217648;FT-0613847;EN300-36918;AB01333656-02;A821456;AN-829/13156517;W-106815;Z57229608;3-Acetoacetylamino-4-methoxytoluene-6-sulfonicacidsodiumsalt

Chemical Property of 3-(4-Chlorophenoxy)propanoic acid

Chemical Property:

• Vapor Pressure: 0.000298mmHg at 25°C
• Melting Point: 136-140 °C
• Boiling Point: 308.3 °C at 760 mmHg
• PKA: 4.16±0.10(Predicted)
• Flash Point: 140.2 °C
• PSA: 46.53000
• Density: 1.311 g/cm³
• LogP: 2.19350
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 200.0240218
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

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

3-(4-Chlorophenoxy)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1OCCC(=O)O)Cl

Technology Process of 3-(4-Chlorophenoxy)propanoic acid

There total 12 articles about 3-(4-Chlorophenoxy)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: 94.0%

3-(4-chlorophenoxy)propanenitrile (46125-42-2) → 3-(4-chlorophenoxy)propionic acid (3284-79-5)

Guidance literature:

With hydrogenchloride; In water; at 80 - 90 ℃;

DOI:10.1016/j.tetlet.2021.153372

Reference yield: 23.0%

3-Bromopropionic acid (590-92-1) + 4-chloro-phenol (106-48-9,82344-39-6) → 3-(4-chlorophenoxy)propionic acid (3284-79-5)

Guidance literature:

3-Bromopropionic acid; 4-chloro-phenol; With potassium hydroxide; In ethanol; water; Reflux;

With hydrogenchloride; In ethanol; water; pH=1;

DOI:10.1016/j.ejmech.2012.06.050

Reference yield: 22.58%

→ 3-(4-chlorophenoxy)propionic acid (3284-79-5)

Guidance literature:

upstream raw materials:

β-Propiolactone

4-chloro-phenol

3-phenoxypropanoic acid

ethyl 3-(p-chlorophenoxy)propionate

Downstream raw materials:

6-chloro-chroman-4-one

3-<4-Chlorphenoxy>-propionsaeure-S-<2-dimethylaminoethylester>

3-(4-Chloro-phenoxy)-thiopropionic acid S-tert-butyl ester

p-chlorophenyl vinyl ether

Refernces

• 1、 Noland, Wayland E.,Kumar, Honnaiah Vijay,Flick, Grant C.,Aspros, Cole L.,Yoon, Jong Hyeon,Wilt, Andre C.,Dehkordi, Nasim,Thao, Sheng,Schneerer, Andrew K.,Gao, Siming,Tritch, Kenneth J.. "Hydrated ferric sulfate-catalyzed reactions of indole with aldehydes, ketones, cyclic ketones, and chromanones: Synthesis of bisindoles and trisindoles". . p. 3913 - 3922. Retrieved 2017/06/13.
• 2、 Joshi, Shrinivas D.,More, Uttam A.,Koli, Deepshikha,Kulkarni, Manoj S.,Nadagouda, Mallikarjuna N.,Aminabhavi, Tejraj M.. "Synthesis, evaluation and in silico molecular modeling of pyrroyl-1,3,4-thiadiazole inhibitors of InhA". . p. 151 - 167. Retrieved 2015/03/30.