3-Bromo-4-isopropoxybenzoic acid

Base Information

• Chemical Name: 3-Bromo-4-isopropoxybenzoic acid
• CAS No.: 213598-20-0
• Molecular Formula: C₁₀H₁₁BrO₃
• Molecular Weight: 259.1
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID00586374
• Wikidata: Q72445846
• Mol file: 213598-20-0.mol

Synonyms:3-BROMO-4-ISOPROPOXYBENZOIC ACID;213598-20-0;3-bromo-4-propan-2-yloxybenzoic acid;3-Bromo-4-isopropoxybenzoicacid;3-bromo-4-(propan-2-yloxy)benzoic acid;Azlocillinsodium;3-bromo-4-isopropoxy-benzoic acid;SCHEMBL401131;DTXSID00586374;NRSJYUSYBNFGAK-UHFFFAOYSA-N;AMY32663;BBL023158;MFCD07187811;STL066188;AKOS000319460;MCULE-3927179355;NCGC00326324-01;DS-17742;3-Bromo-4-[(propan-2-yl)oxy]benzoic acid;DB-066491;3-Bromo-4-[(1-methylethyl)oxy]benzoic acid;CS-0154163;Y10584;AB01321082-02;A815291

Chemical Property of 3-Bromo-4-isopropoxybenzoic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.56
• Boiling Point: 341.96 °C at 760 mmHg
• Flash Point: 160.612 °C
• PSA: 46.53000
• Density: 1.476 g/cm³
• LogP: 2.93450
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 257.98916
• Heavy Atom Count: 14
• Complexity: 206

Purity/Quality:

98%min ^*data from raw suppliers

3-Bromo-4-isopropoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Bromo-4-isopropoxybenzoic acid

There total 4 articles about 3-Bromo-4-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: 88.0%

methyl 3-bromo-4-isopropoxybenzoate (213598-10-8) → 3-Bromo-4-iso-propoxybenzoic Acid (213598-20-0)

Guidance literature:

With lithium hydroxide monohydrate; water; In tetrahydrofuran; at 25 ℃; for 12h; Inert atmosphere;

Reference yield:

1-methylethyl 3-bromo-4-[(1-methylethyl)oxy]benzoate (1034689-05-8) → 3-Bromo-4-iso-propoxybenzoic Acid (213598-20-0)

Guidance literature:

1-methylethyl 3-bromo-4-[(1-methylethyl)oxy]benzoate; With sodium hydroxide; ethanol; water; for 5h; Heating / reflux;

With hydrogenchloride; water;

Reference yield:

methyl 3-bromo-4-hydroxybenzoate (29415-97-2) → 3-Bromo-4-iso-propoxybenzoic Acid (213598-20-0)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 16 h / 10 °C

2: lithium hydroxide monohydrate; water / methanol / 16 h / 10 °C

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

upstream raw materials:

1-methylethyl 3-bromo-4-[(1-methylethyl)oxy]benzoate

methyl 3-bromo-4-hydroxybenzoate

methyl 3-bromo-4-isopropoxybenzoate

Refernces

• 1、 -. "S1P1 AGONIST AND APPLICATION THEREOF". . . Retrieved 2021/10/02.
• 2、 -. "INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS". Page/Page column 44. . Retrieved 2008/12/06.