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CAS No.: | 101-94-0 |
---|---|
Name: | p-Tolyl phenylacetate |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C15H14O2 |
Molecular Weight: | 226.275 |
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; |
EINECS: | 202-990-1 |
Density: | 1.108 g/cm3 |
Melting Point: | 74-76 °C(lit.) |
Boiling Point: | 359.7 °C at 760 mmHg |
Flash Point: | 122.3 °C |
PSA: | 26.30000 |
LogP: | 3.14310 |
Conditions | Yield |
---|---|
With dmap; triethylamine In dichloromethane at 20℃; for 2h; | 90% |
p-cresol
N,N,N-trimethyl-1-phenylmethanaminium trifluoromethanesulfonate
carbon monoxide
p-tolyl phenylacetate
Conditions | Yield |
---|---|
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% |
Conditions | Yield |
---|---|
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℃; |
A
carbon dioxide
B
p-tolyl phenylacetate
C
styryl-p-tolyl ether
Conditions | Yield |
---|---|
at 260 - 270℃; |
Conditions | Yield |
---|---|
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 |
Conditions | Yield |
---|---|
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 |
Conditions | Yield |
---|---|
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 |
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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 C15H14O2 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. |