3-(4-Chlorophenyl)-3-methylbutanoic acid

Base Information

• Chemical Name: 3-(4-Chlorophenyl)-3-methylbutanoic acid
• CAS No.: 42288-16-4
• Molecular Formula: C11H13 Cl O2
• Molecular Weight: 212.676
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID80195120
• Nikkaji Number: J59.899B
• Wikidata: Q83067988
• Mol file: 42288-16-4.mol

Synonyms:3-(4-chlorophenyl)-3-methylbutanoic acid;42288-16-4;BRN 2259486;HYDROCINNAMIC ACID, p-CHLORO-beta,beta-DIMETHYL-;p-Chloro-beta,beta-dimethyl-hydrocinnamic acid;3-09-00-02514 (Beilstein Handbook Reference);SCHEMBL987076;AMY2017;DTXSID80195120;MFCD00672909;AKOS002392362;3-(4-chlorophenyl)-3-methylbutanoicacid;LS-77160;NS-02417;CS-0273014;FT-0752745;p-Chloro-beta,beta-dimethylhydrocinnamic acid;EN300-1983199;3-(4-CHLOROPHENYL)-3-METHYL-BUTANOIC ACID

Chemical Property of 3-(4-Chlorophenyl)-3-methylbutanoic acid

Chemical Property:

• Vapor Pressure: 0.00015mmHg at 25°C
• Boiling Point: 318.6°Cat760mmHg
• Flash Point: 146.5°C
• PSA: 37.30000
• Density: 1.186g/cm³
• LogP: 3.09230
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.0604073
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

98.5% ^*data from raw suppliers

3-(4-Chlorophenyl)-3-methylbutanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(4-Chlorophenyl)-3-methylbutanoic acid

There total 6 articles about 3-(4-Chlorophenyl)-3-methylbutanoic 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: 94.0%

3-Methylbutenoic acid (541-47-9) + chlorobenzene (108-90-7) → 3-methyl-3-(4′-chlorophenyl)butanoic acid (42288-16-4)

Guidance literature:

With aluminum (III) chloride; at 20 ℃; for 48h; Cooling with ice;

DOI:10.1021/acs.joc.8b00147

Reference yield: 84.0%

→ 3-methyl-3-(4′-chlorophenyl)butanoic acid (42288-16-4)

Guidance literature:

Reference yield:

→ 3-methyl-3-(4′-chlorophenyl)butanoic acid (42288-16-4)

Guidance literature:

With alkaline aqueous sodium hypochlorite solution;

DOI:10.1021/ja01181a114

upstream raw materials:

carbon dioxide

2-(4-chlorophenyl)-2-methyl-1-chloropropane

4-(tert-butyl)chlorobenzene

chlorobenzene

Downstream raw materials:

2-diazo-5-methyl-5-(4′-chlorophenyl)hexan-3-one

3-(4-chlorophenyl)-3-methylbutyraldehyde

β-(4-Chlor-phenyl)-perisovaleriansaeure-tert-butylester

3-methyl-3-(4-chlorophenyl)butanoyl chloride