4-(4-Chlorophenoxy)benzoic acid

Base Information

• Chemical Name: 4-(4-Chlorophenoxy)benzoic acid
• CAS No.: 21120-67-2
• Molecular Formula: C13H9ClO3
• Molecular Weight: 248.666
• Hs Code.: 2918990090
• European Community (EC) Number: 625-252-4
• DSSTox Substance ID: DTXSID90396560
• Nikkaji Number: J2.124.356F
• Wikidata: Q82197335
• Mol file: 21120-67-2.mol

Synonyms:4-(4-Chlorophenoxy)benzoic acid;21120-67-2;Benzoic acid, 4-(4-chlorophenoxy)-;4-(4-CHLOROPHENOXY)BENZOICACID;Benzoic acid,4-(4-chlorophenoxy)-;SCHEMBL1995706;DTXSID90396560;YVVCMTFJWOYNJW-UHFFFAOYSA-N;4-(4-chlorophenoxy)-benzoic acid;AR1895;MFCD01862494;AKOS002664790;4-(4-Chlorophenoxy)benzoic acid, 97%;AS-45233;CS-0200165;FT-0734656;EN300-7363410;A912160;J-013858;Z335442148

Chemical Property of 4-(4-Chlorophenoxy)benzoic acid

Chemical Property:

• Vapor Pressure: 7.39E-07mmHg at 25°C
• Melting Point: 167-171 °C
• Refractive Index: 1.616
• Boiling Point: 392.3 °C at 760 mmHg
• PKA: 4.27±0.10(Predicted)
• Flash Point: 191.1 °C
• PSA: 46.53000
• Density: 1.347 g/cm³
• LogP: 3.83050
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 248.0240218
• Heavy Atom Count: 17
• Complexity: 253

Purity/Quality:

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

4-(4-Chlorophenoxy)benzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-36-43-50/53
• Safety Statements: 26-36/37-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)OC2=CC=C(C=C2)Cl

Technology Process of 4-(4-Chlorophenoxy)benzoic acid

There total 21 articles about 4-(4-Chlorophenoxy)benzoic 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: 100.0%

4-(4'-chlorophenoxy)benzonitrile (74448-92-3) → 4-(4'-chlorophenoxy)-benzoic acid (21120-67-2)

Guidance literature:

With dihydrogen peroxide; potassium hydroxide; In methanol; ethanol; for 4h; Reflux;

DOI:10.1016/j.ejmech.2013.09.008

Reference yield: 88.0%

methyl 4-(4-chlorophenoxy)benzoate (21120-74-1) → 4-(4'-chlorophenoxy)-benzoic acid (21120-67-2)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 0 - 20 ℃;

DOI:10.1021/acs.jmedchem.0c02042

Reference yield: 80.0%

1-[4-(4-chlorophenoxy)phenyl]ethanone (41150-48-5) → 4-(4'-chlorophenoxy)-benzoic acid (21120-67-2)

Guidance literature:

With hydrogenchloride; sodium hypochlorite; In ethanol; water;

upstream raw materials:

4-chlorophenyl 4-methylphenyl ether

4-(4'-chlorophenoxy)benzonitrile

1-[4-(4-chlorophenoxy)phenyl]ethanone

4-amino-4'-chlorodiphenyl ether

Downstream raw materials:

2-((4-(4-chlorophenoxy)phenyl)(methoxy)methylene)-malononitrile

benzyl 3-(5-amino-3-(4-(4-chlorophenoxy)phenyl)-4-cyano-1H-pyrazol-1-yl)piperidine-1-carboxylate

5-amino-3-(4-(4-chlorophenoxy)phenyl)-1-(piperidin-3-yl)-1H-pyrazole-4-carboxamide

5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-(1-cyanopiperidin-3-yl)-1H-pyrazole-4-carboxamide

Refernces

• 1、 -. "INHIBITORS OF TRPC6". Page/Page column 48; 49. . Retrieved 2019/09/04.
• 2、 Huang, Zhi-Ning,Liang, Han,Qiao, Hong,Wang, Bao-Rui,Qu, Ning,Li, Hua,Zhou, Run-Run,Wang, Li-Juan,Li, Shan-Hua,Li, Fu-Nan. "Synthesis and structure–activity relationship of N-(piperidin-4-yl)benzamide derivatives as activators of hypoxia-inducible factor 1 pathways". . p. 1149 - 1161. Retrieved 2018/07/21.