p-Tolyl benzoate

Base Information

• Chemical Name: p-Tolyl benzoate
• CAS No.: 614-34-6
• Molecular Formula: C14H12 O2
• Molecular Weight: 212.248
• European Community (EC) Number: 210-380-1
• NSC Number: 137593,8788
• UNII: TRF6AI5R4X
• DSSTox Substance ID: DTXSID6060632
• Nikkaji Number: J87.249K
• Wikidata: Q81989146
• ChEMBL ID: CHEMBL2260449
• Mol file: 614-34-6.mol

Synonyms:p-Tolyl benzoate;4-Methylphenyl benzoate;614-34-6;p-Cresol benzoate;p-Cresyl benzoate;Benzoic acid, 4-methylphenyl ester;4-Cresyl benzoate;(4-methylphenyl) benzoate;BENZOIC ACID, p-TOLYL ESTER;p-Methylphenyl benzoate;NSC 8788;EINECS 210-380-1;TRF6AI5R4X;NSC 137593;BRN 1873141;AI3-01805;4-09-00-00306 (Beilstein Handbook Reference);NSC-8788;NSC-137593;4-benzoyloxytoluene;p - tolyl benzoate;UNII-TRF6AI5R4X;NCIStruc1_001423;NCIStruc2_001966;Benzoic acid, 4-tolyl ester;4-Methylphenyl benzoate, 99%;SCHEMBL1546372;CHEMBL2260449;DTXSID6060632;NSC8788;NSC137593;AKOS003495972;BENZOIC ACID 4-METHYLPHENYL ESTER;LS-38353;FT-0632564;4-FLUORO-6-(1H)INDAZOLECARBOXYLICACID

Chemical Property of p-Tolyl benzoate

Chemical Property:

• Vapor Pressure: 0.000407mmHg at 25°C
• Melting Point: 70-72 °C(lit.)
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 316.6°C at 760 mmHg
• Flash Point: 130.1°C
• PSA: 26.30000
• Density: 1.122g/cm³
• LogP: 3.21420
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.083729621
• Heavy Atom Count: 16
• Complexity: 223

Purity/Quality:

98%min ^*data from raw suppliers

4-Methylphenyl benzoate 99% ^*data from reagent suppliers

Safty Information:

• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of p-Tolyl benzoate

There total 80 articles about p-Tolyl 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: 100.0%

4-benzoyl-4-methylcyclohexa-2,5-dienone (99221-27-9) → p-cresyl benzoate (614-34-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane-d2; at -10 ℃;

DOI:10.1039/c39850000857

Reference yield: 99.0%

p-cresol (106-44-5) + benzoyl fluoride (455-32-3) → p-cresyl benzoate (614-34-6)

Guidance literature:

With hydridotetakis(triphenylphosphine)rhodium(I); 1,2-bis-(diphenylphosphino)ethane; In chlorobenzene; for 3h; Inert atmosphere; Reflux;

DOI:10.1016/j.tet.2011.07.031

Reference yield: 98.0%

p-cresol (106-44-5) + N-benzyl-N-(tert-butoxycarbonyl)-benzamide (85909-02-0) → p-cresyl benzoate (614-34-6)

Guidance literature:

With sodium t-butanolate; In toluene; at 150 ℃; for 24h; Sealed tube;

DOI:10.1007/s11426-020-9883-3

upstream raw materials:

p-cresol

2,2,2-trichloroacetophenone

benzoyl chloride

benzoic acid anhydride

Downstream raw materials:

4-(bromomethyl)phenyl benzoate

(2-Brom-4-methylphenyl)-benzoat

2,4,6-trimethylphenyl benzoate

5-methyl-2-hydroxyacetophenone

Refernces

• 1、 Zheng, Lei,Sun, Chen,Xu, Wenhao,Dushkin, Alexandr V.,Polyakov, Nikolay,Su, Weike,Yu, Jingbo. "Mechanically induced solvent-free esterification method at room temperature". . p. 5080 - 5085. Retrieved 2021/02/05.
• 2、 Dong, Jianyu,Chen, Xiuling,Ji, Fangyan,Liu, Lixin,Su, Lebin,Mo, Min,Tang, Jian-Sheng,Zhou, Yongbo. "Copper-mediated simple and direct aerobic oxidative esterification of arylacetonitriles with alcohols/phenols". . . Retrieved 2020/10/20.