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4-Cresyl phenylacetate

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Name

4-Cresyl phenylacetate

EINECS 202-990-1
CAS No. 101-94-0 Density 1.108 g/cm3
PSA 26.30000 LogP 3.14310
Solubility N/A Melting Point 74-76 °C(lit.)
Formula C15H14O Boiling Point 359.7 °C at 760 mmHg
Molecular Weight 226.275 Flash Point 122.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 101-94-0 (p-Tolyl phenylacetate) Hazard Symbols N/A
Synonyms

Aceticacid, phenyl-, p-tolyl ester (6CI,7CI,8CI);NSC 5981;p-Cresyl 2-phenylacetate;p-Cresyl phenylacetate;p-Cresyl a-toluate;p-Tolyl phenylacetate;p-Tolyl a-toluate;4-Methylphenyl benzeneacetate;4-Methylphenylphenylacetat;4-Methylphenyl phenylacetate;

Article Data 18

4-Cresyl phenylacetate Synthetic route

106-44-5

p-cresol

15088-78-5

3-phenylethanoic dithioperoxyanhydride

101-94-0

p-tolyl phenylacetate

Conditions
ConditionsYield
With dmap; triethylamine In dichloromethane at 20℃; for 2h;90%
106-44-5

p-cresol

260783-80-0

N,N,N-­trimethyl-­1-­phenylmethanaminium trifluoromethanesulfonate

201230-82-2

carbon monoxide

101-94-0

p-tolyl phenylacetate

Conditions
ConditionsYield
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate; triphenylphosphine In toluene at 100℃; under 760.051 Torr; for 8h; Schlenk technique;83%
103-82-2

phenylacetic acid

106-44-5

p-cresol

101-94-0

p-tolyl phenylacetate

Conditions
ConditionsYield
acid activated Indian bentonite catalyst In o-xylene for 4h; Heating;80%
With PPA
With trichlorophosphate
With Amberlyst15 In neat (no solvent) at 90℃; Kinetics; Activation energy; Catalytic behavior; Reagent/catalyst; Time; Concentration; Temperature; Green chemistry;
With Fuller's Earth at 190℃;
103-82-2

phenylacetic acid

14643-62-0

tris(p-methylphenyl) borate

101-94-0

p-tolyl phenylacetate

1555-80-2

phenylacetic anhydride

106-44-5

p-cresol

101-94-0

p-tolyl phenylacetate

106-44-5

p-cresol

103-80-0

phenylacetyl chloride

101-94-0

p-tolyl phenylacetate

α-p-tolyloxy-cinnamic acid

A

124-38-9

carbon dioxide

B

101-94-0

p-tolyl phenylacetate

D

CO

CO

Conditions
ConditionsYield
at 260 - 270℃;
103-82-2

phenylacetic acid

101-94-0

p-tolyl phenylacetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: acetic acid anhydride
View Scheme
Multi-step reaction with 2 steps
1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 20 °C
2: sodium hydroxide / water / 2 h
View Scheme
103-80-0

phenylacetyl chloride

101-94-0

p-tolyl phenylacetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: tetrabutylammomium bromide; sodium sulfide / toluene; water / 1 h / 20 °C
2: dmap; triethylamine / dichloromethane / 2 h / 20 °C
View Scheme
103-83-3

N,N'-dimethylbenzylamine

101-94-0

p-tolyl phenylacetate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: diethyl ether / 0.5 h / 0 °C
2: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triphenylphosphine; sodium carbonate / toluene / 8 h / 100 °C / 760.05 Torr / Schlenk technique
View Scheme

4-Cresyl phenylacetate Specification

The Benzeneacetic acid,4-methylphenyl ester, with the CAS registry number 101-94-0, is also known as 4-Cresyl phenylacetate. It belongs to Pharmaceutical Raw Materials; Alphabetical Listings; Flavors and Fragrances; Q-Z. Its EINECS number is 202-990-1. This chemical's molecular formula is C15H14O and molecular weight is 226.27. What's more, its IUPAC name is called  (4-methylphenyl) 2-phenylacetate.
 
Physical properties of  Benzeneacetic acid,4-methylphenyl ester: (1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.76; (4)ACD/LogD (pH 7.4): 3.76; (5)ACD/BCF (pH 5.5): 424.1; (6)ACD/BCF (pH 7.4): 424.1; (7)ACD/KOC (pH 5.5): 2644.5; (8)ACD/KOC (pH 7.4): 2644.5; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 66.9 cm3; (15)Molar Volume: 204 cm3; (16)Surface Tension: 41.7 dyne/cm; (17)Density: 1.108 g/cm3; (18)Flash Point: 122.3 °C; (19)Enthalpy of Vaporization: 60.53 kJ/mol; (20)Boiling Point: 359.7 °C at 760 mmHg; (21)Vapour Pressure: 2.33E-05 mmHg at 25°C.

Uses of Benzeneacetic acid,4-methylphenyl ester: it can be used to produce phenyl-acetic acid benzylamide at the ambient temperature. It will need reagent tetrabutylammonium iodide and solvent dichloromethane. The reaction is electrolized at -1.7V at 50 mA. The yield is about 93%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1=CC=C(C=C1)OC(=O)CC2=CC=CC=C2
(2)InChI: InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
(3)InChIKey: OJEQSSJFSNLMLB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 775, 1975.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 775, 1975.

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