4-Chloro-3-isopropoxybenzoic acid

Base Information

• Chemical Name: 4-Chloro-3-isopropoxybenzoic acid
• CAS No.: 856165-82-7
• Molecular Formula: C10H11ClO3
• Molecular Weight: 214.649
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID70681845
• Wikidata: Q82606020
• Mol file: 856165-82-7.mol

Synonyms:4-CHLORO-3-ISOPROPOXYBENZOIC ACID;856165-82-7;4-chloro-3-propan-2-yloxybenzoic acid;4-Chloro-3-isopropoxybenzoicacid;SCHEMBL15658321;DTXSID70681845;GMJBZYRPLXSIGN-UHFFFAOYSA-N;MFCD18311853;AKOS015849898;4-chloro-3-(propan-2-yloxy)benzoic acid;BS-22338;4-Chloro-3-[(propan-2-yl)oxy]benzoic acid;CS-0191245;FT-0730398;E91439;EN300-5405775

Chemical Property of 4-Chloro-3-isopropoxybenzoic acid

Chemical Property:

• PSA: 46.53000
• LogP: 2.82540
• Storage Temp.: Room temperature.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.0396719
• Heavy Atom Count: 14
• Complexity: 206

Purity/Quality:

≥95% ^*data from raw suppliers

4-Chloro-3-isopropoxybenzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC1=C(C=CC(=C1)C(=O)O)Cl

Technology Process of 4-Chloro-3-isopropoxybenzoic acid

There total 3 articles about 4-Chloro-3-isopropoxybenzoic 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: 85.0%

isopropyl 4-chloro-3-isopropoxybenzoate (1394977-52-6) → 4-chloro-3-isopropoxybenzoic acid (856165-82-7)

Guidance literature:

With water; sodium hydroxide; In methanol; at 55 ℃; for 10h;

Reference yield:

4-chloro-3-hydroxybenzoic acid (34113-69-4) → 4-chloro-3-isopropoxybenzoic acid (856165-82-7)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 0 - 20 °C

2: sodium hydroxide; water / methanol / 10 h / 55 °C

With water; potassium carbonate; sodium hydroxide; In methanol; N,N-dimethyl-formamide;

Reference yield:

→ 4-chloro-3-isopropoxybenzoic acid (856165-82-7)

Guidance literature:

upstream raw materials:

4-chloro-3-hydroxybenzoic acid

isopropyl 4-chloro-3-isopropoxybenzoate

Downstream raw materials:

ethyl 3-(4-chloro-3-isopropoxyphenyl)-3-oxopropanoate

5-(4-chloro-3-isopropoxyphenyl)-3-(1-methyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

5-(4-chloro-3-isopropoxyphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(4-chloro-3-isopropoxyphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

Refernces

• 1、 -. "(3,4-DISUBSTITUTED)PROPANOIC CARBOXYLATES AS S1P (EDG) RECEPTOR AGONISTS". Page/Page column 47-48. . Retrieved 2008/06/13.