3-Methylbenzoic anhydride

Base Information

• Chemical Name: 3-Methylbenzoic anhydride
• CAS No.: 21436-44-2
• Molecular Formula: C16H14O3
• Molecular Weight: 254.285
• Hs Code.: 2916399090
• European Community (EC) Number: 800-046-9
• NSC Number: 76062
• DSSTox Substance ID: DTXSID70291509
• Nikkaji Number: J1.410.470D
• Wikidata: Q82029483
• Mol file: 21436-44-2.mol

Synonyms:3-Methylbenzoic anhydride;21436-44-2;m-Toluic anhydride;3-methylbenzene-1-carboxylic anhydride;(3-methylbenzoyl) 3-methylbenzoate;Benzoic acid, 3-methyl-, anhydride;3-Methylbenzene-1-carboxylicanhydride;3-methylbenzoyl 3-methylbenzoate;NSC76062;SCHEMBL4188727;DTXSID70291509;MFCD00048083;NSC-76062;AKOS015842028;AS-58627;CS-0359911;FT-0600322;A924557

Chemical Property of 3-Methylbenzoic anhydride

Chemical Property:

• Vapor Pressure: 4.48E-07mmHg at 25°C
• Melting Point: 66-70℃
• Refractive Index: 1.576
• Boiling Point: 414.4 °C at 760 mmHg
• Flash Point: 197.7 °C
• PSA: 43.37000
• Density: 1.16 g/cm³
• LogP: 3.30060
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 254.094294304
• Heavy Atom Count: 19
• Complexity: 305

Purity/Quality:

98%min ^*data from raw suppliers

3-Methylbenzoicanhydride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C(=O)OC(=O)C2=CC=CC(=C2)C

Technology Process of 3-Methylbenzoic anhydride

There total 12 articles about 3-Methylbenzoic anhydride 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: 95.0%

m-Toluic acid (99-04-7) → 3-methylbenzoic acid anhydride (21436-44-2)

Guidance literature:

With potassium carbonate; p-toluenesulfonyl chloride; In acetonitrile; at 20 ℃; for 1h;

DOI:10.2174/1570178614666170329153759

Reference yield: 86.0%

3-methylbenzyl alcohol (587-03-1) → 3-methylbenzoic acid anhydride (21436-44-2)

Guidance literature:

With tert.-butylhydroperoxide; tetrabutyl phosphonium bromide; In water; chlorobenzene; at 80 ℃; for 2.5h; Sealed tube;

DOI:10.1055/s-0036-1590905

Reference yield: 80.0%

m-tolyl aldehyde (620-23-5) → 3-methylbenzoic acid anhydride (21436-44-2)

Guidance literature:

With tert.-butylhydroperoxide; tetrabutyl phosphonium bromide; In chlorobenzene; at 80 ℃; for 3h; Sealed tube;

DOI:10.1016/j.tetlet.2016.05.069

upstream raw materials:

3-Methylbenzoyl chloride

m-Toluic acid

acetic acid-(3-methyl-benzoic acid )-anhydride

carbon monoxide

Downstream raw materials:

3-methyl benzophenone

C₁₇H₁₄O

3-methylbiphenyl

3-methylbenzoyl fluoride

Refernces

• 1、 Spránitz, Péter,Soregi, Petra,Botlik, Bence Béla,Berta, Máté,Soós, Tibor. "Organocatalytic Desymmetrisation of Fittig's Lactones: Deuterium as a Reporter Tag for Hidden Racemisation". . p. 1263 - 1272. Retrieved 2019/02/26.
• 2、 Kaur, Avneet,Pathak, Dharam P.,Sharma, Vidushi,Wakode, Sharad. "Synthesis, biological evaluation and docking study of a new series of di-substituted benzoxazole derivatives as selective COX-2 inhibitors and anti-inflammatory agents". . p. 891 - 902. Retrieved 2018/01/22.