4-(4-phenylbutoxy)benzoic Acid

Base Information

• Chemical Name: 4-(4-phenylbutoxy)benzoic Acid
• CAS No.: 30131-16-9
• Molecular Formula: C17H18O3
• Molecular Weight: 270.328
• Hs Code.: 2918990090
• European Community (EC) Number: 805-892-2
• DSSTox Substance ID: DTXSID30453146
• Nikkaji Number: J1.628.043G
• Wikidata: Q72501413
• Mol file: 30131-16-9.mol

Synonyms:4-(4-phenylbutoxy)benzoic Acid;30131-16-9;Benzoic acid, 4-(4-phenylbutoxy)-;MFCD07787608;4-(4-Phenylbutoxy)-benzoic acid;p-(phenylbutoxy)benzoic acid;4-(4-phenylbutoxy)benzoicAcid;p-(4-phenylbutoxy)benzoic acid;SCHEMBL2312866;4-(4-phenyl butoxy)benzoic acid;DTXSID30453146;4-(4-Phenylbutyloxy)benzoic acid;XWCWFMQMZZPALR-UHFFFAOYSA-N;4-(4-Phenyl butoxy) benzoic acid;AMY13481;BCP12462;AKOS015914927;CS-W012381;DS-18357;SY035747;FT-0638906;P1997;A25198;D70470;4-(4-phenylbutoxy)benzoic acid (intermediate of pranlukast);P-Phenylbutoxybenzoic acid

Chemical Property of 4-(4-phenylbutoxy)benzoic Acid

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 1.91E-08mmHg at 25°C
• Melting Point: 129.0 to 133.0 °C
• Refractive Index: 1.564
• Boiling Point: 454.264 °C at 760 mmHg
• PKA: 4.47±0.10(Predicted)
• Flash Point: 166.704 °C
• PSA: 46.53000
• Density: 1.145 g/cm³
• LogP: 3.78650
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), DMSO (Slightly)
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 270.125594432
• Heavy Atom Count: 20
• Complexity: 276

Purity/Quality:

99% ^*data from raw suppliers

4-(4-Phenylbutoxy)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)O

Technology Process of 4-(4-phenylbutoxy)benzoic Acid

There total 20 articles about 4-(4-phenylbutoxy)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: 98.7%

methyl 4-(4-Phenylbutoxy)benzoate (136450-05-0) → 4-(4-phenyl-1-butoxy)benzoic acid (30131-16-9)

Guidance literature:

With water; potassium hydroxide; at 80 ℃; for 3h;

Reference yield: 98.7%

1-Bromo-4-phenylbutane (13633-25-5) + methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) → 4-(4-phenyl-1-butoxy)benzoic acid (30131-16-9)

Guidance literature:

1-Bromo-4-phenylbutane; methyl 4-hydroxylbenzoate; With potassium carbonate; In N,N-dimethyl-formamide; at 115 ℃; for 11h;

With water; sodium hydroxide; In ethanol; for 3h; Reflux;

With hydrogenchloride; In ethanol; water; pH=2; Reagent/catalyst; Concentration;

Reference yield: 98.2%

4-(4-phenylbutoxy)benzonitrile (138631-41-1) → 4-(4-phenyl-1-butoxy)benzoic acid (30131-16-9)

Guidance literature:

With sulfuric acid; In water; at 120 ℃; for 5h; Reagent/catalyst; Temperature; Solvent;

upstream raw materials:

methyl 4-(4-Phenylbutoxy)benzoate

1-Chloro-4-phenylbutane

methyl 4-hydroxylbenzoate

4-phenyl-butan-1-ol

Downstream raw materials:

ethyl 4-oxo-8-(4-(4-phenylbutoxy)benzamido)chromene-2-carboxylate

pranlukast

3-[4-(4-phenyl-1-butoxy)benzoyl]amino-2-hydroxyacetophenone

4-(4-phenyl-1-butoxy)benzoyl chloride

Refernces

• 1、 Sleebs, Brad E.,Jarman, Kate E.,Frolich, Sonja,Wong, Wilson,Healer, Julie,Dai, Weiwen,Lucet, Isabelle S.,Wilson, Danny W.,Cowman, Alan F.. "Development and application of a high-throughput screening assay for identification of small molecule inhibitors of the P. falciparum reticulocyte binding-like homologue 5 protein". . p. 188 - 200. Retrieved 2020/11/05.
• 2、 -. "Preparation method of p-phenylbutoxybenzoic acid". Paragraph 0051-0052. . Retrieved 2020/07/24.