| Identification | More | [Name]
Phenyl benzoate | [CAS]
93-99-2 | [Synonyms]
BENZOIC ACID PHENYL ESTER
PHENYL BENZOATE
diphenylcarboxylate
phenol,benzoate
Phenylbenzoate,99%
Benzoic acid phenyl | [EINECS(EC#)]
202-293-2 | [Molecular Formula]
C13H10O2 | [MDL Number]
MFCD00003072 | [Molecular Weight]
198.22 | [MOL File]
93-99-2.mol |
| Chemical Properties | Back Directory | [Appearance]
white crystalline powder | [Melting point ]
68-70 °C (lit.) | [Boiling point ]
298-299 °C (lit.) | [density ]
1.235 | [refractive index ]
1.5954 (estimate) | [Fp ]
298-299°C | [storage temp. ]
Store below +30°C. | [solubility ]
alcohol: freely soluble (hot) | [form ]
Fine Crystalline Powder | [color ]
White | [Odor]
geranium odor | [Stability:]
Stable. Incompatible with strong oxidizing agents, strong acids, strong bases. | [Water Solubility ]
Soluble in ethanol, ethyl ether and chloroform. Insoluble in water. | [Merck ]
14,7275 | [BRN ]
1566346 | [Cosmetics Ingredients Functions]
PRESERVATIVE
FRAGRANCE | [InChI]
1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H | [InChIKey]
FCJSHPDYVMKCHI-UHFFFAOYSA-N | [SMILES]
O=C(Oc1ccccc1)c2ccccc2 | [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]
93-99-2(EPA Substance) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn | [Risk Statements ]
R22:Harmful if swallowed.
R38:Irritating to the skin. | [Safety Statements ]
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes . | [WGK Germany ]
3
| [RTECS ]
DH6299500
| [TSCA ]
Yes | [HS Code ]
29163100 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Acute Tox. 4 Oral
Skin Irrit. 2 | [Toxicity]
LD50 orl-mus: 1225 mg/kg YKKZAJ 89,1179,69 |
| Hazard Information | Back Directory | [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.] |
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