Phenyl benzoate

Base Information

• Chemical Name: Phenyl benzoate
• CAS No.: 93-99-2
• Molecular Formula: C13H10 O2
• Molecular Weight: 198.221
• Hs Code.: 29163100
• European Community (EC) Number: 202-293-2
• NSC Number: 37086
• UNII: B8A3WVZ590
• DSSTox Substance ID: DTXSID0048210
• Nikkaji Number: J43.572D
• Wikidata: Q27159286
• Metabolomics Workbench ID: 67538
• ChEMBL ID: CHEMBL1885870
• Mol file: 93-99-2.mol

Synonyms:diphenylcarboxylate;DPCate

Chemical Property of Phenyl benzoate

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0.000479mmHg at 25°C
• Melting Point: 68-70 ºC
• Refractive Index: 1.584
• Boiling Point: 298-299 ºC
• Flash Point: 298-299°C
• PSA: 26.30000
• Density: 1.146g/cm³
• LogP: 2.90580
• Storage Temp.: Store below +30°C.
• Solubility.: alcohol: freely soluble (hot)
• Water Solubility.: Soluble in ethanol, ethyl ether and chloroform. Insoluble in water.
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 198.068079557
• Heavy Atom Count: 15
• Complexity: 201

Purity/Quality:

98% ^*data from raw suppliers

Phenyl Benzoate >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-38
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2
• Uses: Phenyl Benzoate is a key reagent in the synthesis of soluble polyimides using dianhydride/diamine derivatives.

Technology Process of Phenyl benzoate

There total 474 articles about Phenyl 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: 86.0%

(benzyloxy)benzene (946-80-5) → benzoic acid phenyl ester (93-99-2) + benzaldehyde (100-52-7)

Guidance literature:

With potassium permanganate; iron(III) chloride; In acetone; at -78 - 20 ℃; for 15h;

DOI:10.1016/S0040-4020(02)01227-9

Reference yield: 80.0%

Benzoylformic acid (611-73-4) → Perbenzoic acid (93-59-4) + benzoic acid phenyl ester (93-99-2) + biphenyl (92-52-4,1594-86-1) + benzaldehyde (100-52-7)

Guidance literature:

With oxygen; In benzene; at 20 ℃; Product distribution; Quantum yield; Irradiation; effect of olefines and additives on the photooxidation, other solvents; air;

DOI:10.1021/ja00411a033

Reference yield: 50.0%

3,6-diethyl-3,6-diphenyl-1,2,4,5-tetraoxan (74783-31-6) → benzoic acid phenyl ester (93-99-2) + biphenyl (92-52-4,1594-86-1) + ethylbenzene (100-41-4,27536-89-6) + benzoic acid ethyl ester (93-89-0,99341-95-4) + 1-phenyl-propan-1-one (93-55-0) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

In benzene; at 155 ℃; for 87h; Product distribution; Mechanism; thermolysis;

upstream raw materials:

bis(phenyl) carbonate

benzophenone

sodium benzoate

phosphoric acid triphenyl ester

Downstream raw materials:

furan-2-yl(4-hydroxyphenyl)methanone

N-1-naphthalenyl-benzamide

<4-(Benzoyloxy)phenyl>phenylketon

4-Hydroxybenzophenone

Refernces

• 1、 Liu, Sheng-Gui,Zhou, Xian-Tai,Ji, Hong-Bing. "Highly efficient oxidation of diphenylmethane to benzophenone employing a novel ruthenium catalyst with tert-butylhydroperoxide under mild conditions". . p. 60 - 63. Retrieved 2013.
• 2、 Anschuetz. "-". . p. 274. Retrieved 1924.
• 3、 Chhajed, Santosh S.,Dasgupta, Debjani,Gupta, Pramodkumar P.,Panesar, Ramanpreet Kaur,Parab, Mala,Pathan, Saliha S.. "Functional analysis of repositioned anilide derivatives as anticancer compounds". . . Retrieved 2021/12/04.
• 4、 Jordan, Andrew,Sneddon, Helen F.,Sydenham, Jack,Whymark, Kyran D.. "A solvent-reagent selection guide for Steglich-type esterification of carboxylic acids". supporting information. p. 6405 - 6413. Retrieved 2021/09/10.