Phenethyl benzoate

Base Information

• Chemical Name: Phenethyl benzoate
• CAS No.: 94-47-3
• Molecular Formula: C15H14 O2
• Molecular Weight: 226.275
• Hs Code.: 2916310090
• European Community (EC) Number: 202-336-5
• NSC Number: 24096
• UNII: 0C143929GK
• DSSTox Substance ID: DTXSID9047590
• Nikkaji Number: J16.833E
• Wikidata: Q27236591
• Metabolomics Workbench ID: 46298
• ChEMBL ID: CHEMBL2252208
• Mol file: 94-47-3.mol

Synonyms:Phenethyl benzoate;2-Phenylethyl benzoate;94-47-3;Phenylethyl benzoate;Benzoic acid, 2-phenylethyl ester;Benzylcarbinyl benzoate;Phenethylbenzoate;Phenethyl alcohol, benzoate;BENZOIC ACID, PHENETHYL ESTER;Benzyl carbinyl benzoate;FEMA No. 2860;.beta.-Phenethyl benzoate;2-Fenylethylester kyseliny benzoove;.beta.-Phenylethyl benzoate;Benzoic acid phenethyl ester;EINECS 202-336-5;NSC 24096;BRN 2052132;B-PHENYLETHYL BENZOATE;AI3-01813;2-Fenylethylester kyseliny benzoove [Czech];DTXSID9047590;UNII-0C143929GK;NSC-24096;0C143929GK;4-09-00-00308 (Beilstein Handbook Reference);phenylethylbenzoate;2-phenylethylbenzoate;Benzoic acid phenethyl;FINSOLV SUN;beta-Phenethyl benzoate;beta-Phenylethyl benzoate;WLN: RVO2R;2-Phenylethyl benzoate, 9CI;SCHEMBL168823;MEGxp0_000422;X-TEND 226;CHEMBL2252208;DTXCID7027590;benzoic acid 2-phenylethyl ester;FEMA 2860;PHENETHYL BENZOATE [FHFI];PHENETHYL BENZOATE [INCI];benzoic acid 2-phenyl ethyl ester;CHEBI:156233;Phenethyl benzoate, >=99%, FG;6,6-DIBROMOPENICILLANICACID;NSC24096;PHENYLETHYL ALCOHOL, BENZOATE;Tox21_302622;MFCD00020681;AKOS003446898;LS-3026;CAS-94-47-3;NCGC00256633-01;AC-18661;BS-42460;P2893;F88270;Q27236591

Chemical Property of Phenethyl benzoate

Chemical Property:

• Vapor Pressure: 3.48E-05mmHg at 25°C
• Refractive Index: n20/D 1.56(lit.)
• Boiling Point: 353.9°Cat760mmHg
• Flash Point: 160.7°C
• PSA: 26.30000
• Density: 1.106g/cm³
• LogP: 3.08610
• Water Solubility.: 207.21mg/L at 25℃
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 226.099379685
• Heavy Atom Count: 17
• Complexity: 225

Purity/Quality:

99.9% ^*data from raw suppliers

Phenethyl benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2
• Uses: Phenethyl Benzoate is a building block used in the synthetic preparation of esters using Bi(OTf)3 catalyzed acylation of alcohols with acid anhydrides.

Technology Process of Phenethyl benzoate

There total 67 articles about Phenethyl 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%

2-phenylethanol (60-12-8) + benzoic acid (65-85-0,8013-63-6) → 2-Phenylethyl benzoate (94-47-3)

Guidance literature:

With TiO(acac)2; In xylene; for 15h; Heating;

DOI:10.1021/jo051337s

Reference yield: 99.4%

2-phenylethanol (60-12-8) + benzoic acid anhydride (93-97-0) → 2-Phenylethyl benzoate (94-47-3)

Guidance literature:

zinc(II) perchlorate; In diethyl ether; for 1h; Heating;

DOI:10.1002/ejoc.200300458

Reference yield: 99.2%

2-phenylethanol (60-12-8) + benzoyl chloride (98-88-4) → 2-Phenylethyl benzoate (94-47-3)

Guidance literature:

With triethylamine; In water; toluene;

upstream raw materials:

2-phenylethanol

benzoyl chloride

di(2-phenylethyl) ether

benzoic acid

Downstream raw materials:

2-phenylethanol

Benzoylacetonitrile

benzoic acid

2-(4-acetylphenyl)ethyl benzoate

Refernces

• 1、 Liu, Jie,Fujita, Hikaru,Kitamura, Masanori,Shimada, Daichi,Kunishima, Munetaka. "Development of a triazinedione-based dehydrative condensing reagent containing 4-(dimethylamino)pyridine as an acyl transfer catalyst". supporting information. p. 4712 - 4719. Retrieved 2021/06/11.
• 2、 Biswas, Srijit,Biswas, Subrata,Duari, Surajit,Elsharif, Asma M.,Maity, Srabani,Roy, Arnab. "Br?nsted Acid Mediated Nucleophilic Functionalization of Amides through Stable Amide C?N Bond Cleavage; One-Step Synthesis of 2-Substituted Benzothiazoles". supporting information. p. 3569 - 3572. Retrieved 2021/07/22.