p-Tolylacetic acid

Base Information

• Chemical Name: p-Tolylacetic acid
• CAS No.: 622-47-9
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 29163900
• European Community (EC) Number: 210-738-7
• NSC Number: 65595
• UNII: E6YY73A4AE
• DSSTox Substance ID: DTXSID80211238
• Nikkaji Number: J74.796C
• Wikidata: Q72494590
• Mol file: 622-47-9.mol

Synonyms:p-Tolylacetic acid;622-47-9;4-Methylphenylacetic acid;2-(p-Tolyl)acetic acid;2-(4-methylphenyl)acetic acid;4-Tolylacetic acid;p-Methylphenylacetic acid;Benzeneacetic acid, 4-methyl-;(p-Tolyl)acetic acid;4-Methylbenzeneacetic acid;Acetic acid, (p-tolyl)-;(4-Methylphenyl)acetic acid;2-p-tolylacetic acid;MFCD00004353;E6YY73A4AE;EINECS 210-738-7;NSC 65595;NSC-65595;BRN 2043528;AI3-20876;4-09-00-01795 (Beilstein Handbook Reference);p-Toluylessigsaure;p-Tolyacetic acid;p-tolyl acetic acid;p-tolyl-acetic acid;2-(p-Tolyl)aceticacid;4methylphenylacetic acid;Maybridge1_005217;p-Methylbenzeneacetic acid;(4-methylphenyl)aceticacid;4-methyl phenylacetic acid;4-methylphenyl acetic acid;4-methylphenyl-acetic acid;UNII-E6YY73A4AE;NCIOpen2_000147;SCHEMBL92022;ghl.PD_Mitscher_leg0.1068;HMS556F03;DTXSID80211238;2-(p-tolyl)acetic acid;Alacepril;NSC65595;STR02279;CCG-44293;STL168982;AKOS000121283;CS-W008979;FS-1025;AC-13075;BP-11242;MB 00106;SY013543;p-Tolylacetic acid, ReagentPlus(R), 99%;A8602;AM20060903;FT-0604789;FT-0659916;p-Tolylacetic acid, purum, >=98.0% (T);T0882;EN300-21656;M-4290;A838077;AC-509/25002068;p-Tolylacetic acid, Vetec(TM) reagent grade, 98%;SR-01000634138-1;F0001-1661;Z104507548

Chemical Property of p-Tolylacetic acid

Chemical Property:

• Appearance/Colour: white fine crystalline powder
• Vapor Pressure: 0.00442mmHg at 25°C
• Melting Point: 90-93 ºC
• Refractive Index: 1.5002 (estimate)
• Boiling Point: 265-267 ºC
• PKA: pK1:4.370 (25°C)
• Flash Point: 173.5 ºC
• PSA: 37.30000
• Density: 1.127 g/cm³
• LogP: 1.62210
• Storage Temp.: 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 135

Purity/Quality:

99%min ^*data from raw suppliers

p-Tolylacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CC(=O)O
• Uses: p-Tolylacetic acid is a reagent used in the preparation of quaternary amines and epithelial sodium channel inhibition in bronchial epithelium.

Technology Process of p-Tolylacetic acid

There total 92 articles about p-Tolylacetic 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: 96.0%

p-tolylacetic acid ethyl ester (14062-19-2) → 4-tolylacetic acid (622-47-9)

Guidance literature:

With water; sodium hydroxide; In 1,4-dioxane; at 60 ℃; for 2h; pH=10 - 14;

Reference yield: 95.0%

(4-methylphenyl)acetonitrile (2947-61-7) → 4-tolylacetic acid (622-47-9)

Guidance literature:

With 1-butyl-3-methylimidazolium hydrogen sulfate; water; at 60 - 65 ℃; for 1.2h; Green chemistry;

DOI:10.1016/j.tetlet.2014.05.050

Reference yield: 86.0%

1-ethenyl-4-methylbenzene (622-97-9,24936-41-2) → 4-tolylacetic acid (622-47-9)

Guidance literature:

With Oxone; iodine; In 1,2-dimethoxyethane; water; at 20 ℃; for 2.5h; regioselective reaction;

DOI:10.1039/c5ra25296b

upstream raw materials:

(4-methylphenyl)acetonitrile

octane

para-xylene

n-pentylsodium

Downstream raw materials:

(4-methyl-benzyl)carbamic acid ethyl ester

2-(p-tolyl)-1,1-bis(trimethylsilyloxy)ethene

(S)-ethyl 2-(2-(p-tolyl)acetoxy)propanoate

(S)-4-benzyl-3-(4-methylphenylacetyl)-2-oxazolidinone

Refernces

• 1、 Engelhardt, Helen,Klinkova, Anna,Medvedev, Jury J.,Medvedeva, Xenia V.. "Relative activity of metal cathodes towards electroorganic coupling of CO2 with benzylic halides". . . Retrieved 2021/05/26.
• 2、 Iwasawa, Nobuharu,Jin, Yushu,Toriumi, Naoyuki. "Visible-Light-Enabled Carboxylation of Benzyl Alcohol Derivatives with CO2 Using a Palladium/Iridium Dual Catalyst". . . Retrieved 2021/12/14.