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142719

Sigma-Aldrich

Phenyl benzoate

99%

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Synonym(s):
Benzoic acid phenyl ester
Linear Formula:
C6H5CO2C6H5
CAS Number:
Molecular Weight:
198.22
Beilstein/REAXYS Number:
1566346
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.22

Quality Level

assay

99%

form

solid

bp

298-299 °C (lit.)

mp

68-70 °C (lit.)

solubility

alcohol: freely soluble (hot)
diethyl ether: slightly soluble
water: insoluble

SMILES string

O=C(Oc1ccccc1)c2ccccc2

InChI

1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H

InChI key

FCJSHPDYVMKCHI-UHFFFAOYSA-N

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This Item
E12907W213810W213802
Phenyl benzoate 99%

142719

Phenyl benzoate

Ethyl benzoate ≥99%

E12907

Ethyl benzoate

Benzyl benzoate natural, ≥99%, FG

W213810

Benzyl benzoate

Benzyl benzoate ≥99%, FCC, FG

W213802

Benzyl benzoate

solubility

alcohol: freely soluble (hot), water: insoluble, diethyl ether: slightly soluble

solubility

-

solubility

-

solubility

-

form

solid

form

liquid

form

liquid

form

liquid

bp

298-299 °C (lit.)

bp

212 °C (lit.)

bp

323-324 °C (lit.)

bp

323-324 °C (lit.)

mp

68-70 °C (lit.)

mp

−34 °C (lit.)

mp

17-20 °C (lit.)

mp

17-20 °C (lit.)

Quality Level

100

Quality Level

200

Quality Level

400

Quality Level

400

General description

Phenyl benzoate is a phenyl ester of benzoic acid. Crystal structure of phenyl benzoate has been determined from 844 microdensitometer-measured intensities. All bond lengths and angles were reported to be normal. Phenyl benzoate undergoes Fries rearrangement catalyzed by heteropoly acids to yield the acylated phenols and esters.

Phenyl benzoate serves as a precursor that undergoes the intramolecular biaryl coupling reaction to produce the intermediate for the synthesis of (−)-steganone.

application

Phenyl benzoate was used in the synthesis of soluble polyimides using dianhydride/diamine derivatives.

pictograms

Exclamation mark

signalword

Warning

Hazard Classifications

Acute Tox. 4 Oral - Skin Irrit. 2

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves


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Daun Jung et al.
Journal of applied toxicology : JAT, 36(9), 1129-1136 (2015-12-23)
In vitro testing methods for classifying sensitizers could be valuable alternatives to in vivo sensitization testing using animal models, such as the murine local lymph node assay (LLNA) and the guinea pig maximization test (GMT), but there remains a need
Intramolecular biaryl coupling reaction of benzyl benzoate and phenyl benzoate derivatives, and its application to the formal synthesis of (-)-steganon
Takeda S, et al.
Tetrahedron, 63, 396-408 (2007)
SYNTHESIS OF SOLUBLE HIGH Tg POLYIMIDES UTILIZING ESTER-ACID DIANHYDRIDE DERIVATIVES.
Moy TM, et al.
Advances in Polyimide Science and Technology: Proceedings of the Fourth International Conference on Polyimides (1993)
Fries rearrangement of aryl esters catalysed by heteropoly acid.
Kozhevnikova EF, et al.
Applied Catalysis A: General, 245(1), 69-78 (2003)
The crystal structure of phenyl benzoate.
Adams JM and Morsi SE.
Acta Crystallographica Section B, Structural Crystallography and Crystal Chemistry, 32(5), 1345-1347 (1976)

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