Allyl benzoate

Base Information

• Chemical Name: Allyl benzoate
• CAS No.: 583-04-0
• Molecular Formula: C10H10 O2
• Molecular Weight: 162.188
• Hs Code.: 2916399090
• European Community (EC) Number: 209-494-4
• NSC Number: 406846,32639
• UNII: AQY5543KFE
• DSSTox Substance ID: DTXSID9073913
• Nikkaji Number: J95.036J
• Wikidata: Q27274068
• Metabolomics Workbench ID: 49102
• ChEMBL ID: CHEMBL4078776
• Mol file: 583-04-0.mol

Synonyms:Allyl benzoate;583-04-0;Benzoic acid, 2-propenyl ester;prop-2-enyl benzoate;Benzoic acid, allyl ester;2-Propenyl benzoate;Benzoic Acid Allyl Ester;prop-2-en-1-yl benzoate;ALLYLBENZOATE;UNII-AQY5543KFE;AQY5543KFE;EINECS 209-494-4;NSC 32639;NSC-32639;NSC 406846;NSC-406846;AI3-07823;MONOALLYL BENZOATE;Allyl Benzoate, >/=98%;SCHEMBL21007;ALLYL BENZOATE [INCI];ALLYL ALCOHOL, BENZOATE;CHEMBL4078776;DTXSID9073913;SCHEMBL13158942;CHEBI:183024;Benzoic acid, allyl ester (8CI);NSC32639;MFCD00026104;NSC406846;AKOS006230161;BENZOIC ACID, 2-PROPEN-1-YL ESTER;AM20040777;B2041;CS-0205152;D88886;Q27274068

Chemical Property of Allyl benzoate

Chemical Property:

• Vapor Pressure: 0.0335mmHg at 25°C
• Refractive Index: 1.5160-1.5190
• Boiling Point: 267.1°Cat760mmHg
• Flash Point: 98.4°C
• PSA: 26.30000
• Density: 1.014g/cm³
• LogP: 2.02940
• Solubility.: soluble in Methanol
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 162.068079557
• Heavy Atom Count: 12
• Complexity: 157

Purity/Quality:

98%,99%, ^*data from raw suppliers

Allyl 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: C=CCOC(=O)C1=CC=CC=C1
• Uses: Allyl Benzoate is a versatile reactant used in the preparation of stable potassium alkyltrifluoroborates for Suzuki-Miyaura cross-coupling reactions with aryltriflates and arylhalides.

Technology Process of Allyl benzoate

There total 86 articles about Allyl 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%

allyl bromide (106-95-6) + benzoic acid (65-85-0,8013-63-6) → vinyl benzoate (583-04-0)

Guidance literature:

With caesium carbonate; In acetonitrile; for 0.5h; Heating;

DOI:10.1080/00304949609356558

Reference yield: 99.0%

allyl alcohol (107-18-6) + benzoic acid (65-85-0,8013-63-6) → vinyl benzoate (583-04-0)

Guidance literature:

With briphos; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In dichloromethane-d2; at 30 ℃; for 3h; Concentration; Solvent; Temperature; Kinetics; Inert atmosphere;

DOI:10.1021/acs.orglett.6b00001

Reference yield: 97.0%

benzoyl chloride (98-88-4) + allyl alcohol (107-18-6) → vinyl benzoate (583-04-0)

Guidance literature:

With pyridine; at 25 ℃;

DOI:10.1016/S0957-4166(99)00390-0

upstream raw materials:

allyl iodid

silver benzoate

chloral allyl hemiacetal

benzyl chloride

Downstream raw materials:

allylbenzene

triphenylmethyl alcohol

benzoyloxyacetic acid

2-benzoyloxyacetaldehyde

Refernces

• 1、 Calamante, Massimo,Dei, Filippo,Maramai, Samuele,Migliorini, Francesca,Petricci, Elena. "Micellar Catalysis for Sustainable Hydroformylation". . p. 2794 - 2806. Retrieved 2021/05/03.
• 2、 Voutyritsa, Errika,Triandafillidi, Ierasia,Tzouras, Nikolaos V.,Nikitas, Nikolaos F.,Pefkianakis, Eleftherios K.,Vougioukalakis, Georgios C.,Kokotos, Christoforos G.. "Photocatalytic atom transfer radical addition to olefins utilizing novel photocatalysts". supporting information. . Retrieved 2019/05/24.