3,4-Dimethylphenyl benzoate

Base Information

• Chemical Name: 3,4-Dimethylphenyl benzoate
• CAS No.: 3845-63-4
• Molecular Formula: C15H14O2
• Molecular Weight: 226.275
• NSC Number: 95746
• DSSTox Substance ID: DTXSID50959337
• Nikkaji Number: J497.676B
• ChEMBL ID: CHEMBL1724799
• Mol file: 3845-63-4.mol

Synonyms:3,4-Dimethylphenyl benzoate;MLS002695323;3845-63-4;NCIOpen2_005946;3,4-dimethyl phenyl benzoate;3,4-Dimethylphenyl benzoate #;CHEMBL1724799;SCHEMBL11072007;DTXSID50959337;NRZNGWLWIRTEOH-UHFFFAOYSA-N;HMS3092I15;NSC95746;NSC-95746;STK388533;AKOS002947478;CCG-313906;Benzoic acid, 3,4-dimethylphenyl ester;SMR001561229

Chemical Property of 3,4-Dimethylphenyl benzoate

Chemical Property:

• Vapor Pressure: 0.000286mmHg at 25°C
• Boiling Point: 322.1°C at 760 mmHg
• Flash Point: 132.7°C
• Density: 1.101g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 226.099379685
• Heavy Atom Count: 17
• Complexity: 256

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,4-Dimethylphenyl benzoate

There total 6 articles about 3,4-Dimethylphenyl benzoate 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: 83.0%

3,4-Dimethylphenol (95-65-8) + carbon monoxide (201230-82-2) + phenylhydrazine hydrochloride (59-88-1) → 3,4-dimethylphenyl benzoate (3845-63-4)

Guidance literature:

With bis(diphenylphosphino)propanepalladium(II) dichloride; oxygen; sodium hydroxide; at 100 ℃; for 12h; under 760.051 Torr; Schlenk technique; Molecular sieve; Green chemistry;

DOI:10.1021/acs.joc.7b00499

Reference yield: 66.0%

3,4-dimethyl phenylboronic acid (55499-43-9) + benzoic acid (65-85-0,8013-63-6) → 3,4-dimethylphenyl benzoate (3845-63-4)

Guidance literature:

With [bis(acetoxy)iodo]benzene; triethylamine; 1,1'-carbonyldiimidazole; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1016/j.tetlet.2014.02.079

Reference yield:

o-xylene (95-47-6) + dibenzoyl peroxide (94-36-0) → 3,4-dimethylphenyl benzoate (3845-63-4) + 1-(benzoyloxy)-2,3-dimethylbenzene (5554-27-8)

Guidance literature:

With tris(bipyridine)ruthenium(II) dichloride hexahydrate; sodium hydrogencarbonate; In acetonitrile; at 20 ℃; for 60h; Overall yield = 29 %; Overall yield = 17.6 mg; regioselective reaction; Inert atmosphere; Irradiation;

DOI:10.1002/ejoc.201201093

upstream raw materials:

3,4-Dimethylphenol

benzoyl chloride

o-xylene

dibenzoyl peroxide

Downstream raw materials:

(4,5-dimethyl-2-hydroxyphenyl)(phenyl)methanone

benzoate of α,α,α',α'-tetrabromo-3,4-xylenol

2-amino-4,5-dimethylphenol

4,5-dimethyl-2-nitrophenol