4-(4-Chlorophenyl)oxane-4-carboxylic acid

Base Information

• Chemical Name: 4-(4-Chlorophenyl)oxane-4-carboxylic acid
• CAS No.: 3648-57-5
• Molecular Formula: C12H13ClO3
• Molecular Weight: 240.686
• Hs Code.: 2932999099
• European Community (EC) Number: 856-580-8
• DSSTox Substance ID: DTXSID60587948
• Wikidata: Q82480420
• Mol file: 3648-57-5.mol

Synonyms:3648-57-5;4-(4-chlorophenyl)oxane-4-carboxylic acid;4-(4-Chloro-phenyl)-tetrahydro-pyran-4-carboxylic acid;4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carboxylic acid;SCHEMBL1625869;4-(4-chlorophenyl)-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID;DTXSID60587948;YZVUFQFNZWNCPZ-UHFFFAOYSA-N;2H-PYRAN-4-CARBOXYLIC ACID,4-(4-CHLOROPHENYL)TETRAHYDRO;MFCD08690191;STK523522;AKOS000111862;AB48341;KS-7789;MCULE-2588049087;NCGC00337130-01;DB-357470;CS-0216671;EN300-54222;A50551;AB01331109-02;4-(4-chlorophenyl)tetrahydropyran-4-carboxylic acid;4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carboxylicacid;Z361883574

Chemical Property of 4-(4-Chlorophenyl)oxane-4-carboxylic acid

Chemical Property:

• PSA: 46.53000
• LogP: 2.47280
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.0553220
• Heavy Atom Count: 16
• Complexity: 253

Purity/Quality:

97% ^*data from raw suppliers

4-(4-Chloro-phenyl)-tetrahydro-pyran-4-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1COCCC1(C2=CC=C(C=C2)Cl)C(=O)O

Technology Process of 4-(4-Chlorophenyl)oxane-4-carboxylic acid

There total 3 articles about 4-(4-Chlorophenyl)oxane-4-carboxylic 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%

4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carbonitrile (3648-74-6) → 4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carboxylic acid (3648-57-5)

Guidance literature:

With potassium hydroxide; water; for 5h; Heating / reflux;

Reference yield:

diethylene glycol (111-46-6) → 4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carboxylic acid (3648-57-5)

Guidance literature:

With hydrogenchloride; potassium hydroxide;

Reference yield:

p-chlorobenzyl cyanide (140-53-4) → 4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carboxylic acid (3648-57-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium t-butanolate / N,N-dimethyl-formamide / 0.17 h / 10 °C

1.2: 1.17 h / 10 - 20 °C

2.1: sulfuric acid; water / 1,4-dioxane / 48 h / 100 °C

With sulfuric acid; water; sodium t-butanolate; In 1,4-dioxane; N,N-dimethyl-formamide;

upstream raw materials:

diethylene glycol

4-(4-chlorophenyl)tetrahydro-2H-pyran-4-carbonitrile

p-chlorobenzyl cyanide

Downstream raw materials:

4-(4-Chloro-phenyl)-tetrahydro-pyran-4-carbonyl chloride

diethyl 2-(4-(4-chlorophenyl)-tetrahydro-2H-pyran-4-carbonyl)malonate

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