Phenyl acetate supplier | CasNO.122-79-2

Name
Phenyl acetate
EINECS 204-575-0
CAS No. 122-79-2
Article Data474
CAS DataBase
Density 1.072 g/cm³
Solubility miscible with ethanol, ethyl ether, chloroform and acetic acid, hardly soluble in water
Melting Point 195-196℃
Formula C₈H₈O₂
Boiling Point 195.499 °C at 760 mmHg
Molecular Weight 136.15
Flash Point 79.73 °C
Transport Information
Appearance colourless liquid
Safety 36
Risk Codes 22
Molecular Structure
Hazard Symbols Xn,Xi
Synonyms (Acetyloxy)benzene;Acetoxybenzene;NSC 27795;Phenol acetate;Acetic acid, phenyl ester;o-Acetylphenol;
PSA 26.30000
LogP 1.61190

Synthetic route

: 108-24-7
acetic anhydride

: 108-95-2
phenol

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With pyridine; aluminum oxide at 103 - 105℃; for 2h; microwave irradiation;	100%
With 2,6-di-tert-butyl-pyridine; sodium tetracarbonyl cobaltate In acetonitrile for 12h;	100%
With SBA-15-Ph-Pr-SO3H at 20℃; for 0.25h;	100%

: 108-22-5
Isopropenyl acetate

: 108-95-2
phenol

A: 67-64-1
acetone

B: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With potassium carbonate; Aliquat 336 In neat (no solvent) at 70℃; for 0.5h;	A n/a B 100%
With potassium carbonate; Aliquat 336 In neat (no solvent) at 70℃; for 0.5h; Product distribution;	A n/a B 100%

...Expand

: 72918-80-0
Ni(CH3)(OC6H5)(C10H8N2)

A: 14917-14-7
Ni(CO)2(2,2'-bipyridine)

B: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With carbon monoxide In tetrahydrofuran (N2 or Ar), complex dissolved in THF, evacuated, excess CO introduced at room temp.C for 0.3 h; IR;	A n/a B 100%
With carbon monoxide In tetrahydrofuran (N2 or Ar), complex dissolved in THF, evacuated, equimolar amount CO introduced at -78°C for 10 h; IR;	A n/a B 31%

: 75-36-5
acetyl chloride

: 108-95-2
phenol

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid In acetonitrile at 20℃; for 1h;	99%
In cyclohexane at 20℃; Solvent; Temperature;	99%
montmorillonite K-10 In dichloromethane for 2h; Ambient temperature;	98%

: 98-86-2
acetophenone

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With oxone; silica gel In dichloromethane at 20℃; for 16h; Baeyer-Villiger oxidation;	99%
With 3-chloro-benzenecarboperoxoic acid In water at 80℃; for 2h; Oxidation;	89%
With 3-chloro-benzenecarboperoxoic acid In water at 80℃; for 1.5h;	85%

: 108-05-4
vinyl acetate

: 108-95-2
phenol

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With 1,4-diaza-bicyclo[2.2.2]octane In neat (no solvent) at 70 - 140℃; for 0.183333h; Catalytic behavior; Temperature; Solvent; Reagent/catalyst; Time; Microwave irradiation;	99%
With Rasta resin-(1,5,7-triazabicyclo[4.4.0]dec-5-ene)[RR-TBD] In tetrahydrofuran at 20 - 60℃;	97%
With 4 A molecular sieve; tetrabutylammonium tricarbonylnitrosylferrate In hexane at 80℃; for 24h;	80%

: 201230-82-2
carbon monoxide

: 74-88-4
methyl iodide

: 108-95-2
phenol

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With iridium(III) chloride; triphenylphosphine In acetonitrile at 180℃; under 3750.38 Torr; for 20h; Autoclave;	95%

...Expand

: 2247-91-8
1,1,1-Trifluoro-2-(acetyloxy)-2-propene

: 108-95-2
phenol

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With 1,4-diaza-bicyclo[2.2.2]octane In neat (no solvent) at 60 - 140℃; for 0.183333h; Microwave irradiation;	93%

: 82969-01-5
4-acetoxyphenyl tosylate

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With dimethylamine borane; potassium carbonate; tricyclohexylphosphine; bis(triphenylphosphine)nickel(II) chloride In N,N-dimethyl-formamide at 20℃; for 14h;	92%

: 2033-24-1
cycl-isopropylidene malonate

: 108-95-2
phenol

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With triethylamine In toluene for 12h; Inert atmosphere; Reflux;	92%

: 98-86-2
acetophenone

A: 93-58-3
benzoic acid methyl ester

B: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With hydrogenchloride In chloroform at 20℃; for 11h; Baeyer-Villiger oxidation;	A 7% B 91%
With methyltrifluoromethyldioxirane; (η5-C5H4SiMe3)2NbH(O)C=CPh2 In tetrahydrofuran at 25℃;
With (η5-C5H4SiMe3)2NbH(O)C=CPh2 at 25℃;
With α,α,α-trifluorotoluene; 3-chloro-benzenecarboperoxoic acid In chloroform for 3.5h; Ambient temperature;

: 866569-33-7
DMAE phenylacetate

: 60-29-7
diethyl ether

: 74-88-4
methyl iodide

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
In acetone	90%

...Expand

: 95910-33-1
Ni(CH3)(OC6H5)(P(C2H5)3)2

A: 16787-33-0
(CO)2Ni(P(C2H5)3)2

B: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With carbon monoxide In diethyl ether (N2 or Ar), complex dissolved in Et2O, evacuated, excess CO introduced at room temp. for 24 h; IR;	A n/a B 90%

: 64-19-7
acetic acid

: 71-43-2
benzene

A: 92-52-4
biphenyl

B: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With air; zirconium tetraacetate; cobalt(II) acetate; palladium dichloride In acetylacetone at 105℃; under 7500.6 Torr; for 6h; Product distribution; Activation energy; Further Variations:; Catalysts; Reagents; Pressures; Temperatures; solvents, ratio;	A 89% B n/a
With air; zirconium tetraacetate; cobalt(II) acetate; palladium dichloride In acetylacetone at 105℃; under 7500.6 Torr; for 6h; Product distribution; Activation energy; Kinetics; Further Variations:; Catalysts; Reagents; Pressures; Temperatures; solvents, ratio;	A 89% B n/a

...Expand

: 4203-50-3
2-phenoxytetrahydropyran

: 108-24-7
acetic anhydride

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
copper(II) sulfate In dichloromethane for 2.5h; Heating;	89%
With 1,4-diaza-bicyclo[2.2.2]octane; bismuth (III) nitrate pentahydrate for 0.05h; Microwave irradiation;	85%
With iron(III) sulfate In 1,2-dichloro-ethane for 1.5h; Heating;	80%

: 64-19-7
acetic acid

: 100-66-3
methoxybenzene

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
Stage #1: methoxybenzene With boron tribromide In dichloromethane at 0 - 20℃; Inert atmosphere; Stage #2: acetic acid In dichloromethane at 0 - 20℃; Inert atmosphere;	88%

: 64-19-7
acetic acid

: 100-51-6
benzyl alcohol

: 108-95-2
phenol

A: 140-11-4
Benzyl acetate

B: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With poly(4-vinylpyridine) perchlorate In neat (no solvent) at 20℃; for 0.5h;	A 88% B 12%

...Expand

: 768-32-1
trimethylphenylsilane

: 64-19-7
acetic acid

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
With palladium diacetate; bis-[(trifluoroacetoxy)iodo]benzene at 80℃; for 17h;	88%

: 13361-42-7
N-acetyl saccharin

: 108-95-2
phenol

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
In neat (no solvent) at 150℃; for 1h;	87%
In neat (no solvent) at 150℃; Microwave irradiation;	82%
Stage #1: phenol With aluminum (III) chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: N-acetyl saccharin In tetrahydrofuran for 1h; Reflux;	11%

: 30074-98-7
1-Acetyl-4(1H)-pyridinon

: 108-95-2
phenol

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 12h;	86%

: 1529-17-5
phenyltrimethylsilyl ether

: 108-24-7
acetic anhydride

: 122-79-2
Phenyl acetate

Conditions

Conditions	Yield
Sulfate; titanium(IV) oxide at 20℃; for 0.5h;	85%
With polyvinylpolypyrrolidone-bound boron trifluoride In acetonitrile at 20℃; for 3h;	85%
With silver perchlorate; titanium tetrachloride In dichloromethane Ambient temperature;	62%

: 122-79-2
Phenyl acetate

: 64-17-5
ethanol

Conditions

Conditions	Yield
With sodium aluminum tetrahydride In tetrahydrofuran at 0℃; for 0.0833333h;	100%
With C17H16BrMnNO3P; potassium tert-butylate; hydrogen In 1,4-dioxane at 100℃; under 37503.8 Torr; for 16h; Autoclave;	89%

: 122-79-2
Phenyl acetate

: 108-95-2
phenol

Conditions

Conditions	Yield
With HZSM-5(30) In water for 7h; Product distribution; Heating; var. catalysts; other acetylated alcohols;	100%
silica gel; toluene-4-sulfonic acid In water; toluene at 80℃; for 6h;	100%
With sodium hydrogen telluride; acetic acid In ethanol for 0.5h; Heating;	100%

: 67-56-1
methanol

: 122-79-2
Phenyl acetate

: 79-20-9
acetic acid methyl ester

Conditions

Conditions	Yield
With dilithium tetra(tert-butyl)zincate at 0℃; for 1h; Inert atmosphere;	100%
With 2Zn(2+)C20H14N44C2H3O2(1-)*1.5CH4O In neat (no solvent) at 50℃; for 18h;	99%
With [Zn(bis(2-pyridylmethyl)amine)2]I2 at 50℃; for 48h;	100 %Chromat.

: 619-73-8
4-nitrobenzyl chloride

: 122-79-2
Phenyl acetate

: 619-90-9
4-nitrobenzyl acetate

Conditions

Conditions	Yield
With C12F18O13Zn4 at 90℃; for 18h; Inert atmosphere;	99%

: 122-79-2
Phenyl acetate

: 589-16-2
4-aminoethylbenzene

: 3663-34-1
N-(4-ethylphenyl)acetamide

Conditions

Conditions	Yield
With cell-free extract containing recombinant PpATaseCH In aq. phosphate buffer; dimethyl sulfoxide at 35℃; for 24h; pH=7.5; Time;	99%

: 122-79-2
Phenyl acetate

: 109-94-4
formic acid ethyl ester

: 105786-68-3
3-Ethoxyacrylsaeurephenylester

Conditions

Conditions	Yield
With titanium tetrachloride; triethylamine In dichloromethane at -20℃; for 1h; Inert atmosphere;	98%

: C40H61ClLiN3O2U

: 122-79-2
Phenyl acetate

: [(1,2,3,4,5-pentamethylcyclopentadiene)U(OPh)(HN3Mes)]

Conditions

Conditions	Yield
In toluene for 1h;	98%

: 587-02-0
m-ethylaniline

: 122-79-2
Phenyl acetate

: 51279-01-7
3-acetylamino-1-ethylbenzene

Conditions

Conditions	Yield
With cell-free extract containing recombinant PpATaseCH In aq. phosphate buffer; dimethyl sulfoxide at 35℃; for 24h; pH=7.5; Time;	98%

: 1942-46-7
5-decyne

: 122-79-2
Phenyl acetate

: 3,4-dibutyl-2H-chromen-2-one

Conditions

Conditions	Yield
With copper acetylacetonate; tris(triphenylphosphine)ruthenium(II) chloride; di-n-butyliodotin hydride; 3-ethyl-1-methyl-1H-imidazol-3-ium 2,2,2-trifluoroacetate In 1,4-dioxane; dimethyl sulfoxide at 20 - 75℃; for 6h; Reagent/catalyst; Inert atmosphere;	97.4%

: 5216-31-9
1,2-bis(4-fluorophenyl)acetylene

: 122-79-2
Phenyl acetate

: 3,4-bis(4-fluorophenyl)-2H-chromen-2-one

Conditions

Conditions	Yield
With copper acetylacetonate; tris(triphenylphosphine)ruthenium(II) chloride; di-n-butyliodotin hydride; 3-ethyl-1-methyl-1H-imidazol-3-ium 2,2,2-trifluoroacetate In 1,4-dioxane; dimethyl sulfoxide at 20 - 80℃; for 6h; Reagent/catalyst; Inert atmosphere;	97.3%

: 2132-62-9
4,4'-dimethoxydiphenylacetylene

: 122-79-2
Phenyl acetate

: 3,4-bis(4-methoxyphenyl)-2H-chromen-2-one

Conditions

Conditions	Yield
With copper acetylacetonate; tris(triphenylphosphine)ruthenium(II) chloride; di-n-butyliodotin hydride; 3-ethyl-1-methyl-1H-imidazol-3-ium 2,2,2-trifluoroacetate In 1,4-dioxane; dimethyl sulfoxide at 20 - 90℃; for 5h; Reagent/catalyst; Inert atmosphere;	97.2%

: 62-53-3
aniline

: 122-79-2
Phenyl acetate

: 103-84-4
Acetanilid

Conditions

Conditions	Yield
In tetrahydrofuran-d8 at 66℃; for 48h; Catalytic behavior; Temperature; Concentration;	96%
With allylchloro-[1,3-bis(diisopropylphenyl)-imidazole-2-ylidene]palladium(II); water; potassium carbonate In toluene at 110℃; for 16h; Inert atmosphere;	92%
With cell-free extract containing recombinant PpATaseCH In aq. phosphate buffer; dimethyl sulfoxide at 35℃; for 24h; pH=7.5; Time;	70%

: 122-79-2
Phenyl acetate

A: 36797-15-6
phenyl dithioacetate

B: 85033-96-1
O-phenyl ethanethioate

Conditions

Conditions	Yield
With Lawessons reagent In xylene for 10h; Heating;	A n/a B 96%

: 591-27-5
m-Hydroxyaniline

: 122-79-2
Phenyl acetate

: 621-42-1
meta-hydroxyacetanilide

Conditions

Conditions	Yield
With cell-free extract containing recombinant PpATaseCH In aq. phosphate buffer; dimethyl sulfoxide at 35℃; for 24h; pH=7.5; Concentration;	96%

: 122-79-2
Phenyl acetate

: 1927-95-3
4-bromophenyl acetate

Conditions

Conditions	Yield
With bromine fluoride In ethanol; chloroform at -78℃; for 0.25h;	95%
With tetrachloromethane; N-Bromosuccinimide
With phosphorus pentabromide
With bromine fluoride; ethanol 1.) CFCl3, -75 deg C; 2.) CHCl3, -75 deg C, 5-15 min; Yield given. Multistep reaction;

: 122-79-2
Phenyl acetate

: 118-93-4
o-hydroxyacetophenone

Conditions

Conditions	Yield
for 0.116667h; Rearrangement; microwave irradiation;	95%
With aluminum (III) chloride In neat (no solvent) at 140 - 150℃; Fries Phenol Ester Rearrangement;	90%
With hydrogen fluoride supported on silica gel In neat (no solvent) at 55℃; for 4h; Temperature; Green chemistry;	77%

Phenyl acetate Consensus Reports

Reported in EPA TSCA Inventory.

Phenyl acetate Specification

Phenyl acetate is an organic compound with the formula C₈H₈O₂, and its systematic name is the same with the product name. With the CAS registry number 122-79-2, it is also named as Acetic acid, phenyl ester. It belongs to the product category of Organics. Its EINECS number is 204-575-0. In addition, the molecular weight is 136.15. Its classification code is Skin / Eye Irritant. This substance is used as a solvent and organic synthesis intermediates. This chemical is flammable. When meet high flame, it is easy to burn. It is harmful if swallowed. When using it, you need wear suitable protective clothing.

Physical properties of Phenyl acetate are: (1)ACD/LogP: 1.653; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.65; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 10.62; (6)ACD/BCF (pH 7.4): 10.62; (7)ACD/KOC (pH 5.5): 188.83; (8)ACD/KOC (pH 7.4): 188.83; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 37.594 cm³; (15)Molar Volume: 127.062 cm³; (16)Polarizability: 14.903×10^-24cm³; (17)Surface Tension: 34.88 dyne/cm; (18)Density: 1.072 g/cm³; (19)Flash Point: 79.73 °C; (20)Enthalpy of Vaporization: 43.17 kJ/mol; (21)Boiling Point: 195.499 °C at 760 mmHg; (22)Vapour Pressure: 0.4 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid and phenol at the ambient temperature. This reaction will need reagents Ph₃P, CCl₄, Et₃N and solvent acetonitrile with the reaction time of 4 hours. The yield is about 97%.

Phenyl can be prepared by acetic acid and phenol at the ambient temperature

Uses of Phenyl acetate: it can be used to produce benzyloxy-benzene at the ambient temperature. It will need reagent NaOMe and solvent dimethylformamide with the reaction time of 0.5 hour. The yield is about 93%.

Phenyl acetate can be used to produce benzyloxy-benzene at the ambient temperature

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)Oc1ccccc1
(2)Std. InChI: InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
(3)Std. InChIKey: IPBVNPXQWQGGJP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	8mL/kg (8mL/kg)		Union Carbide Data Sheet. Vol. 11/4/1964,
rat	LD50	oral	1630uL/kg (1.63mL/kg)		American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Product Name

Phenyl acetate

Synthetic route

Phenyl acetate Consensus Reports

Phenyl acetate Specification

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