2-Phenylisobutyric acid

Base Information

• Chemical Name: 2-Phenylisobutyric acid
• CAS No.: 826-55-1
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 2942000000
• European Community (EC) Number: 212-556-3
• NSC Number: 29095,28952
• UNII: DR8HUH2GYK
• DSSTox Substance ID: DTXSID90231907
• Nikkaji Number: J195.083E
• Wikidata: Q27276560
• Mol file: 826-55-1.mol

Synonyms:826-55-1;2-methyl-2-phenylpropanoic acid;2-Methyl-2-phenylpropionic acid;2-Phenylisobutyric acid;alpha,alpha-DIMETHYLPHENYLACETIC ACID;Dimethylphenylacetic acid;Hydratropic acid, .alpha.-methyl-;DR8HUH2GYK;UNII-DR8HUH2GYK;MFCD00014332;2-phenyl-2-methylpropionic acid;2-methyl-2-phenyl-propionic acid;EINECS 212-556-3;NSC-28952;NSC-29095;.alpha.,.alpha.-Dimethylphenylacetic acid;.alpha.,.alpha.-Dimethylbenzeneacetic acid;Benzeneacetic acid, .alpha.,.alpha.-dimethyl-;EC 212-556-3;Benzeneacetic acid,.alpha.-dimethyl-;Propionic acid, 2-methyl-2-phenyl-;.alpha.-Toluic acid,.alpha.-dimethyl-;TH 4161;2-Methyl-2-phenylpropionicacid;Phenylisobuttersaure;phenylisobutyric acid;SCHEMBL6571;A,A-Dimethylbenzeneacetic acid;YYEROYLAYAVZNW-UHFFFAOYSA-;DTXSID90231907;2-methyl-2-phenyl propanoic acid;2-methyl-2-phenyl- propionic acid;2,2-dimethyl-2-phenyl-acetic acid;NSC28952;NSC29095;AC-370;NSC 28952;NSC 29095;alpha, alpha-dimethylphenylacetic acid;alpha,alpha-dimethylbenzeneacetic acid;AKOS000121417;CS-W004146;alpha , alpha -Dimethylphenylacetic acid;2,2-DIMETHYL-2-PHENYLACETIC ACID;AS-10791;SY001281;2-Methyl-2-phenylpropanoic acid, AldrichCPR;AM20041211;FT-0622096;P1409;EN300-21181;L10018;AE-562/43450611;W-104168;Q27276560;Z104493600

Chemical Property of 2-Phenylisobutyric acid

Chemical Property:

• Appearance/Colour: White crystalline
• Vapor Pressure: 0.00336mmHg at 25°C
• Melting Point: 80-82 °C
• Boiling Point: 270.5 °C at 760 mmHg
• PKA: 4.39±0.10(Predicted)
• Flash Point: 167.7 °C
• PSA: 37.30000
• Density: 1.089 g/cm³
• LogP: 2.04880
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: Insoluble in water.
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

99% ^*data from raw suppliers

2-Phenylisobutyric Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-36/38
• Safety Statements: 26-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C1=CC=CC=C1)C(=O)O
• Uses: 2-Methyl-2-phenylpropionic acid is used in the synthesis of Fexofenadine hydrochloride Used in the synthesis of Fexofenadine hydrochloride (F322470).

Technology Process of 2-Phenylisobutyric acid

There total 68 articles about 2-Phenylisobutyric 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: 100.0%

2-methyl-2-phenylpropionitrile (1195-98-8) → 2-methyl-2-phenylpropionic acid (826-55-1)

Guidance literature:

With water; sodium hydroxide; In methanol; at 80 ℃; for 12h;

DOI:10.1021/acs.orglett.1c02460

Reference yield: 100.0%

diphenyl N-<2-methyl-2-phenyl-1-(1-pyrrolidinyl)propylidene>phosphoramidate (67174-28-1) → 2-methyl-2-phenylpropionic acid (826-55-1)

Guidance literature:

With potassium hydroxide; In ethylene glycol; Heating;

Reference yield: 98.0%

methyl 2-methyl-2-phenylpropionate (57625-74-8) → 2-methyl-2-phenylpropionic acid (826-55-1)

Guidance literature:

With water; sodium hydroxide; In 1,4-dioxane; for 24h;

upstream raw materials:

phenylacetic acid

Isopropylbenzene

propyl potassium

pentyl potassium

Downstream raw materials:

2,2-(dimethyl)-2-phenylacetaldehyde

2-methyl-2-phenyl-propanamide

methyl 2-methyl-2-phenylpropionate

N-[[2'-[[(3,4-Dimethyl-5-isoxazolyl)amino]sulfonyl]-4-(2-oxazolyl)[1,1'-biphenyl]-2-yl]methyl]-N,α,α-trimethylbenzeneacetamide

Refernces

• 1、 Srinivas, Dasari,Satyanarayana, Gedu. "Palladium-Catalyzed Distal m-C-H Functionalization of Arylacetic Acid Derivatives". supporting information. p. 7353 - 7358. Retrieved 2021/10/01.
• 2、 Zhong, Jun-Song,Yang, Zi-Xin,Ding, Cheng-Lin,Huang, Ya-Feng,Zhao, Yi,Yan, Hong,Ye, Ke-Yin. "Desulfonylative Electrocarboxylation with Carbon Dioxide". supporting information. p. 16162 - 16170. Retrieved 2021/09/02.