3-Chloro-4-ethoxybenzoic acid

Base Information

• Chemical Name: 3-Chloro-4-ethoxybenzoic acid
• CAS No.: 213598-15-3
• Molecular Formula: C9H9ClO3
• Molecular Weight: 200.622
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID80352195
• Nikkaji Number: J865.124H
• Wikidata: Q72449813
• Mol file: 213598-15-3.mol

Synonyms:3-Chloro-4-ethoxybenzoic acid;213598-15-3;MFCD02063066;3-chloro-4-ethoxy-benzoic Acid;3-Chloro-4-ethoxybenzoicacid;SCHEMBL566498;DTXSID80352195;VGMJYTDQPWANJQ-UHFFFAOYSA-N;3-Chloro-4-(ethyloxy)benzoic acid;AC7774;STK520304;3-Chloro-4-ethoxybenzoic acid, 97%;AKOS000113905;CS-16123;SY028668;BB 0244152;CS-0089307;FT-0758856;EN300-399367;J-014009

Chemical Property of 3-Chloro-4-ethoxybenzoic acid

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0.000165mmHg at 25°C
• Melting Point: 211-215 °C
• Refractive Index: 1.552
• Boiling Point: 317.1 °C at 760 mmHg
• PKA: 4.12±0.10(Predicted)
• Flash Point: 145.6 °C
• PSA: 46.53000
• Density: 1.299 g/cm³
• LogP: 2.43690
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.0240218
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

99% ^*data from raw suppliers

3-Chloro-4-ethoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=C(C=C(C=C1)C(=O)O)Cl

Technology Process of 3-Chloro-4-ethoxybenzoic acid

There total 5 articles about 3-Chloro-4-ethoxybenzoic 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: 83.0%

4-ethoxy-3-chloro-benzaldehyde (99585-10-1) → 3-chloro-4-ethoxybenzoic acid (213598-15-3)

Guidance literature:

With potassium permanganate; In 1,4-dioxane; water; at 20 ℃; for 1h;

Reference yield:

4-ethoxy-3-chloro-benzoic acid methyl ester (192512-43-9) → 3-chloro-4-ethoxybenzoic acid (213598-15-3)

Guidance literature:

4-ethoxy-3-chloro-benzoic acid methyl ester; With sodium hydroxide; water; In methanol; at 60 ℃; for 2h;

With hydrogenchloride; In methanol; water; ethyl acetate;

Reference yield:

→ 3-chloro-4-ethoxybenzoic acid (213598-15-3)

Guidance literature:

With sodium hypochlorite;

DOI:10.1021/jo01169a001

upstream raw materials:

N,N-dichloro-p-toluenesulfonamide

4-(ethoxy)benzoic acid

4-ethoxy-3-chloro-benzoic acid methyl ester

4-ethoxy-3-chloro-benzaldehyde

Downstream raw materials:

ethyl 3-(5-{5-[3-chloro-4-(ethyloxy)phenyl]-1,2,4-oxadiazol-3-yl}-1H-indazol-1-yl)propanoate

C₂₁H₁₆ClNO₂S

Refernces

• 1、 -. "OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS". Page/Page column 37-38. . Retrieved 2008/12/08.
• 2、 -. "Substituted isoquinoline derivatives and their use as anticonvulsivants". . . Retrieved 2008/06/13.