3-(2-Chlorophenoxy)propionic acid

Base Information

• Chemical Name: 3-(2-Chlorophenoxy)propionic acid
• CAS No.: 7170-45-8
• Molecular Formula: C9H9ClO3
• Molecular Weight: 200.622
• Hs Code.: 2918990090
• European Community (EC) Number: 230-521-0
• NSC Number: 40780
• UNII: HX5S7BP6XL
• DSSTox Substance ID: DTXSID30221923
• Nikkaji Number: J227.421C
• Wikidata: Q83099970
• Mol file: 7170-45-8.mol

Synonyms:3-(2-chlorophenoxy)propanoic acid;7170-45-8;3-(2-Chlorophenoxy)propionic acid;MFCD02295728;EINECS 230-521-0;NSC-40780;NSC40780;HX5S7BP6XL;SCHEMBL578719;3-(2-chlorophenoxy)propanoicacid;DTXSID30221923;3-2-Chloro-phenoxy-propionic acid;NSC 40780;dl-2-(O-Chlorophenoxy)propionic acid;AKOS000127612;Propanoic acid, 3-(2-chlorophenoxy)-;AS-61444;SY008355;CS-0038126;FT-0767602;EN300-36006;W12416;A866382;AJ-087/13156515;Z206905212

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

Chemical Property:

• Vapor Pressure: 0.000356mmHg at 25°C
• Melting Point: 108-109 °C
• Boiling Point: 305.6°Cat760mmHg
• PKA: 4.16±0.10(Predicted)
• Flash Point: 138.6°C
• PSA: 46.53000
• Density: 1.311g/cm³
• LogP: 2.19350
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 200.0240218
• Heavy Atom Count: 13
• Complexity: 172

Purity/Quality:

98%min ^*data from raw suppliers

3-(2-Chlorophenoxy)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 8 articles about 3-(2-Chlorophenoxy)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: 93.0%

3-(2-chloro-phenoxy)-propionitrile (46055-17-8) → 3-(2-chlorophenoxy)propionic acid (7170-45-8)

Guidance literature:

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

DOI:10.1016/j.tetlet.2021.153372

Reference yield: 42.0%

3-Bromopropionic acid (590-92-1) + 2-monochlorophenol (95-57-8) → 3-(2-chlorophenoxy)propionic acid (7170-45-8)

Guidance literature:

With sodium hydroxide; In water; at 80 ℃; for 15h;

DOI:10.1021/acs.orglett.0c00755

Reference yield:

chloropropionic acid (107-94-8) + 2-monochlorophenol (95-57-8) → 3-(2-chlorophenoxy)propionic acid (7170-45-8)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

chloropropionic acid

2-monochlorophenol

β-Propiolactone

sodium 4-chlorophenolate

Downstream raw materials:

C₄₃H₅₂FN₅O₇

C₃₃H₃₈BrFN₂O₆

C₄₀H₄₇FN₄O₆

C₃₅H₃₉FN₄O₄

Refernces

• 1、 Tanpure, Subhash D.,El-Mansy, Mohamed F.,Blakemore, Paul R.. "Synthesis of a P-Glycoprotein Inhibitor and Its High-Energy (Z)-Isomer by Carbenoid Eliminative Cross-Coupling". supporting information. p. 2999 - 3003. Retrieved 2020/04/10.
• 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.