Allyl benzoate

HCID 11406

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 583-04-0
Standard SMILES: C=CCOC(=O)c1ccccc1
InChIKey: LYJHVEDILOKZCG-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Overview

Allyl benzoate is a benzoate ester.

Names & identifiers

Preferred name: Allyl benzoate
IUPAC: prop-2-enyl benzoate
English name: ALLYL BENZOATE
Molecular formula: C10H10O2
Molecular weight: 162.19

Names & synonyms

Allyl benzoateBenzoic acid, 2-propenyl esterBenzoic acid, allyl ester2-Propenyl benzoateprop-2-en-1-yl benzoateUNII-AQY5543KFEAQY5543KFEMONOALLYL BENZOATENSC 32639NSC-32639EINECS 209-494-4NSC 406846

Show more names

Allylbenzoate,97%Allyl Benzoate >2-Propenyl benzoateprop-2-enyl benzoateBENZOIC ACID ALLYL ESTERbenzoicacid,2-propenylesterALLYL BENZOATE ISO 9001：2015 REACHAllyl benzoate,98%(stabilized with MEHQ)

NSC-406846AI3-07823ALLYL ALCOHOL, BENZOATEDTXSID9073913Benzoic acid, allyl ester (8CI)BENZOIC ACID, 2-PROPEN-1-YL ESTERRefChem:110859ALLYL BENZOATE [INCI]

Database identifiers

CAS: 583-04-0
PubChem CID: 11406
DTXSID: DTXSID9073913
ChEMBL: CHEMBL4078776
ChEBI: CHEBI:183024
UNII: AQY5543KFE
EC Number: 209-494-4
Nikkaji: J95.036J

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Boiling Point82.00 to 85.00 °C. @ 5.00 mm Hg

Physicochemical properties

Boiling point: 83 · 83-84°C 5mm
Density: 1.05 · 1.05
refractive index: 1.516 · 1.5160-1.5190
storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: soluble in Methanol
form: clear liquid
color: Colorless to Light yellow to Light orange
Odor: 100 % · at 100.00 %. sweet floral cherry berry
Odor Type: fruity
LogP: 3.024 · 3.024 (est)
CAS DataBase Reference: 583 · 583-04-0
FDA UNII: 5543 KFE · AQY5543KFE
EPA Substance Registry System: Benzoic acid, allyl ester (583-04-0)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (37 of 37) of all reports.

Not Classified

Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: Benzoic acid, 2-propenyl ester

Hazard Classes and CategoriesNot Classified

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications

UsesAllyl Benzoate is a versatile reactant used in the preparation of stable potassium alkyltrifluoroborates for Suzuki-Miyaura cross-coupling reactions with aryltriflates and arylhalides.