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Phenyl benzoate

Basic information Safety Supplier Related

Phenyl benzoate Basic information

Product Name:
Phenyl benzoate
Synonyms:
  • diphenylcarboxylate
  • phenol,benzoate
  • 2-phenylbenzoate
  • PHENYL BENZOATE
  • BENZOIC ACID PHENYL ESTER
  • Phenylbenzoate,99%
  • Benzoic acid phenyl
  • Phenyl benzoate,Benzoic acid phenyl ester
CAS:
93-99-2
MF:
C13H10O2
MW:
198.22
EINECS:
202-293-2
Product Categories:
  • Functional Materials
  • Liquid Crystals & Related Compounds
  • Phenyl Esters (Liquid Crystals)
  • Building Blocks
  • C12 to C63
  • Carbonyl Compounds
  • Chemical Synthesis
  • Esters
  • Organic Building Blocks
Mol File:
93-99-2.mol
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Phenyl benzoate Chemical Properties

Melting point:
68-70 °C (lit.)
Boiling point:
298-299 °C (lit.)
Density 
1.235
refractive index 
1.5954 (estimate)
Flash point:
298-299°C
storage temp. 
Store below +30°C.
solubility 
alcohol: freely soluble (hot)
form 
Fine Crystalline Powder
color 
White
Odor
geranium odor
Water Solubility 
Soluble in ethanol, ethyl ether and chloroform. Insoluble in water.
Merck 
14,7275
BRN 
1566346
Stability:
Stable. Incompatible with strong oxidizing agents, strong acids, strong bases.
LogP
3.590
CAS DataBase Reference
93-99-2(CAS DataBase Reference)
NIST Chemistry Reference
Benzoic acid, phenyl ester(93-99-2)
EPA Substance Registry System
Benzoic acid, phenyl ester (93-99-2)
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Safety Information

Hazard Codes 
Xn
Risk Statements 
22-38
Safety Statements 
22-24/25
WGK Germany 
3
RTECS 
DH6299500
TSCA 
Yes
HS Code 
29163100
Toxicity
LD50 orl-mus: 1225 mg/kg YKKZAJ 89,1179,69

MSDS

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Phenyl benzoate Usage And Synthesis

Chemical Properties

white crystalline powder

Uses

Phenyl Benzoate is a key reagent in the synthesis of soluble polyimides using dianhydride/diamine derivatives.

Definition

ChEBI: A benzoate ester obtained by the formal condensation of phenol with benzoic acid.

Preparation

A glass tube was charged with benzoic anhydride (1.13 g, 5.00 mmol), diphenyl carbonate (1.07 g, 5.00 mmol), and either Ti(OBu)4 (0.020 g, 0.059 mmol) or Sn(OMe)2Bu2 (0.017 g, 0.059 mmol) as catalyst. The reaction mixture was heated at 300 ℃ for 30 min. After cooling to room temperature, the crude product obtained was dissolved in dichloromethane (10 mL) and the solution was filtered. The solvent was evaporated and the product obtained after column chromatography (silica gel; CH2Cl2/cyclohexane, 4:1) was recrystallized from petroleum ether; yield 95%.

Synthesis Reference(s)

Canadian Journal of Chemistry, 61, p. 86, 1983 DOI: 10.1139/v83-015
Synthesis, p. 908, 1983 DOI: 10.1055/s-1983-30561
Tetrahedron Letters, 41, p. 1343, 2000 DOI: 10.1016/S0040-4039(99)02289-3

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.

Safety Profile

Moderately toxic by ingestion. When heated it emits acrid smoke and irritating fumes.

Purification Methods

Crystallise the ester from EtOH using ca twice the volume needed for complete dissolution at 69o. [Beilstein 9 IV 303.]

Phenyl benzoate Preparation Products And Raw materials

Raw materials

Preparation Products

Phenyl benzoateSupplier

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