Benzoic acid, 3-methylphenyl ester

Base Information

• Chemical Name: Benzoic acid, 3-methylphenyl ester
• CAS No.: 614-32-4
• Molecular Formula: C14H12 O2
• Molecular Weight: 212.248
• European Community (EC) Number: 210-378-0
• NSC Number: 6264
• UNII: 55HL2W86YM
• DSSTox Substance ID: DTXSID1060631
• Nikkaji Number: J136.478B
• Wikidata: Q27261309
• Mol file: 614-32-4.mol

Synonyms:Cresentyl;Benzoic acid, 3-methylphenyl ester;m-Tolyl benzoate;614-32-4;m-Cresyl benzoate;3-methylphenyl benzoate;m-Cresol, benzoate;Benzoic acid, m-tolyl ester;UNII-55HL2W86YM;55HL2W86YM;NSC 6264;NSC-6264;EINECS 210-378-0;AI3-01808;(3-methylphenyl) benzoate;m-Kresolbenzoat;metacresyl benzoate;SCHEMBL5435205;DTXSID1060631;NSC6264;STL119891;AKOS001572770;CS-004/04014009;SR-01000393652;SR-01000393652-1;Q27261309

Chemical Property of Benzoic acid, 3-methylphenyl ester

Chemical Property:

• Vapor Pressure: 0.000462mmHg at 25°C
• Boiling Point: 314.6°C at 760 mmHg
• Flash Point: 129.1°C
• PSA: 26.30000
• Density: 1.122g/cm³
• LogP: 3.21420
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.083729621
• Heavy Atom Count: 16
• Complexity: 231

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzoic acid, 3-methylphenyl ester

There total 43 articles about Benzoic acid, 3-methylphenyl ester 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%

3-methyl-phenol (108-39-4) + 2,4-dinitrophenyl benzoate (1523-15-5) → 3-methylphenyl benzoate (614-32-4) + potassium 2,4-dinitrophenolate (14314-69-3)

Guidance literature:

With potassium hydrogencarbonate; In N,N-dimethyl-formamide; at 25 ℃; for 5h;

DOI:10.1134/S1070428011060030

Reference yield: 100.0%

potassium m-methylphenoxide (36294-16-3) + 2,4-dinitrophenyl benzoate (1523-15-5) → 3-methylphenyl benzoate (614-32-4) + potassium 2,4-dinitrophenolate (14314-69-3)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

DOI:10.1134/S1070428011060030

Reference yield: 97.0%

bromobenzene (108-86-1,52753-63-6) + 3-methylphenyl formate (1864-96-6) → 3-methylphenyl benzoate (614-32-4)

Guidance literature:

With {(Pd{Fe(η5-C5H5)(η5-C5H3C(CH3)=NC6H4CH3-4)}(μ-Cl))2}; triethylamine; triphenylphosphine; In N,N-dimethyl-formamide; at 120 ℃; for 23h; Inert atmosphere;

DOI:10.1002/cjoc.201300675

upstream raw materials:

benzoyl chloride

3-methyl-phenol

benzoic acid

Benzoyl-isopropyloxycarbonyl-peroxid

Downstream raw materials:

2-hydroxy-4-methylbenzophenone

4-hydroxy-2-methylbenzophenone

4-chloro-3-methylphenyl benzoate

(2-hydroxy-4-methylphenyl)(phenyl)methanone benzoate

Refernces

• 1、 Huang, Changyu,Li, Jinpeng,Wang, Jiaquan,Zheng, Qingshu,Li, Zhenhua,Tu, Tao. "Hydrogen-bond-assisted transition-metal-free catalytic transformation of amides to esters". . p. 66 - 71. Retrieved 2020/11/18.
• 2、 Gaikwad, Vinayak V.,Bhanage, Bhalchandra M.. "Oxime palladacycle in PEG as a highly efficient and recyclable catalytic system for phenoxycarbonylation of aryl iodides with phenols". . . Retrieved 2019/02/19.