Product Name

  • Name

    Potassium phenylacetate

  • EINECS 235-845-6
  • CAS No. 13005-36-2
  • Article Data5
  • CAS DataBase
  • Density 1.257g/cm3
  • Solubility
  • Melting Point 76.5ºC
  • Formula C8H7KO2
  • Boiling Point 265.5 °C at 760 mmHg
  • Molecular Weight 174.241
  • Flash Point 156.2 °C
  • Transport Information
  • Appearance White powder
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 13005-36-2 (Potassium phenylacetate)
  • Hazard Symbols
  • Synonyms Aceticacid, phenyl-, potassium salt (8CI);Benzeneacetic acid, potassium salt (9CI);
  • PSA 40.13000
  • LogP -0.02100

Synthetic route

benzeneacetic acid methyl ester
101-41-7

benzeneacetic acid methyl ester

potassium phenylacetate
13005-36-2

potassium phenylacetate

Conditions
ConditionsYield
With potassium tert-butylate; water In ethanol at 60℃;95%
PdCl2 (PPH3)2

PdCl2 (PPH3)2

benzyl chloride
100-44-7

benzyl chloride

potassium phenylacetate
13005-36-2

potassium phenylacetate

Conditions
ConditionsYield
With potassium hydroxide; triphenylphosphine In methanol94%
phenylacetic acid
103-82-2

phenylacetic acid

potassium hydroxide

potassium hydroxide

potassium phenylacetate
13005-36-2

potassium phenylacetate

Conditions
ConditionsYield
In water at 70℃;
phenylacetic acid
103-82-2

phenylacetic acid

potassium phenylacetate
13005-36-2

potassium phenylacetate

Conditions
ConditionsYield
With potassium hydroxide In water at 20℃; for 0.5h;
Ethyl 2-phenylethanoate
101-97-3

Ethyl 2-phenylethanoate

potassium phenylacetate
13005-36-2

potassium phenylacetate

Conditions
ConditionsYield
With potassium tert-butylate In benzene at 20℃;
phenylacetic acid
103-82-2

phenylacetic acid

potassium phenylacetate
13005-36-2

potassium phenylacetate

phenylacetic anhydride
1555-80-2

phenylacetic anhydride

Conditions
ConditionsYield
Stage #1: phenylacetic acid With trichloroisocyanuric acid; triphenylphosphine In dichloromethane at 0 - 20℃;
Stage #2: potassium phenylacetate In dichloromethane at 20℃; for 1.33333h;		96%
potassium phenylacetate
13005-36-2

potassium phenylacetate

α-bromoacetophenone
70-11-1

α-bromoacetophenone

2-oxo-2-phenylethyl 2-phenylacetate
98078-08-1

2-oxo-2-phenylethyl 2-phenylacetate

Conditions
ConditionsYield
With β‐cyclodextrin In water; acetone at 50℃;95%
1,4-dibromo-butane
110-52-1

1,4-dibromo-butane

potassium phenylacetate
13005-36-2

potassium phenylacetate

1,4-bis-phenylacetoxy-butane
99730-37-7

1,4-bis-phenylacetoxy-butane

Conditions
ConditionsYield
With tetrabutylammomium bromide; potassium carbonate In water at 100℃; for 0.5h; Microwave irradiation; Green chemistry;95%
2-(3-bromopropyl)isoindole-1,3-dione
5460-29-7

2-(3-bromopropyl)isoindole-1,3-dione

potassium phenylacetate
13005-36-2

potassium phenylacetate

3-benzyl-2-(3-bromopropyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one

3-benzyl-2-(3-bromopropyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one

Conditions
ConditionsYield
In acetone for 0.333333h; pH=7; Solvent; Flow reactor; Irradiation;95%
phthalimide
136918-14-4

phthalimide

potassium phenylacetate
13005-36-2

potassium phenylacetate

2,3-dihydro-3-hydroxy-3-(phenylmethyl)-1H-isoindol-1-one
20871-31-2

2,3-dihydro-3-hydroxy-3-(phenylmethyl)-1H-isoindol-1-one

Conditions
ConditionsYield
In acetone Flow reactor; Green chemistry;93%
In acetone at 15 - 20℃; for 3h; pH=7; aq. buffer; UV-irradiation; Inert atmosphere;92%
PdCl2 (PPH3)2

PdCl2 (PPH3)2

potassium phenylacetate
13005-36-2

potassium phenylacetate

benzyl chloride
100-44-7

benzyl chloride

benzeneacetic acid methyl ester
101-41-7

benzeneacetic acid methyl ester

Conditions
ConditionsYield
With potassium hydroxide; triphenylphosphine In methanol; isopropyl alcohol92%
...Expand
potassium phenylacetate
13005-36-2

potassium phenylacetate

4-(bromoacetyl)toluene
619-41-0

4-(bromoacetyl)toluene

2-(4-methylphenyl)-2-oxoethyl 2-phenylacetate

2-(4-methylphenyl)-2-oxoethyl 2-phenylacetate

Conditions
ConditionsYield
With β‐cyclodextrin In water; acetone at 50℃;90%
potassium phenylacetate
13005-36-2

potassium phenylacetate

4-chlorobenzoylmethyl bromide
536-38-9

4-chlorobenzoylmethyl bromide

2-(4-chlorophenyl)-2-oxoethyl 2-phenylacetate
98078-06-9

2-(4-chlorophenyl)-2-oxoethyl 2-phenylacetate

Conditions
ConditionsYield
With β‐cyclodextrin In water; acetone at 50℃;90%
potassium phenylacetate
13005-36-2

potassium phenylacetate

4-Nitrophenacyl bromide
99-81-0

4-Nitrophenacyl bromide

2-(4-nitrophenyl)-2-oxoethyl 2-phenylacetate
98078-04-7

2-(4-nitrophenyl)-2-oxoethyl 2-phenylacetate

Conditions
ConditionsYield
With β‐cyclodextrin In water; acetone at 50℃;89%
N-methylphthalimide
550-44-7

N-methylphthalimide

potassium phenylacetate
13005-36-2

potassium phenylacetate

3-benzyl-3-hydroxy-2-methyl-1,3-dihydroisoindol-1(3H)-one
4770-23-4

3-benzyl-3-hydroxy-2-methyl-1,3-dihydroisoindol-1(3H)-one

Conditions
ConditionsYield
In water; acetone at 15℃; Irradiation;88%
In water; acetone at 15 - 20℃; for 20h; Irradiation;88%
In acetone Flow reactor; Green chemistry;84%
In water; acetone at 15 - 20℃; for 1h; Inert atmosphere; UV-irradiation;80%
With water In acetone for 0.666667h; Irradiation; Inert atmosphere;100 %Spectr.
potassium phenylacetate
13005-36-2

potassium phenylacetate

para-bromophenacyl bromide
99-73-0

para-bromophenacyl bromide

2-(4-bromophenyl)-2-oxoethyl 2-phenylacetate
92873-04-6

2-(4-bromophenyl)-2-oxoethyl 2-phenylacetate

Conditions
ConditionsYield
With β‐cyclodextrin In water; acetone at 50℃;88%
2-(2-bromoethyl)isoindoline-1,3-dione
574-98-1

2-(2-bromoethyl)isoindoline-1,3-dione

potassium phenylacetate
13005-36-2

potassium phenylacetate

3-benzyl-2-(2-bromoethyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one

3-benzyl-2-(2-bromoethyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one

Conditions
ConditionsYield
In acetone for 0.333333h; pH=7; Solvent; Flow reactor; Irradiation;87%
In acetone Flow reactor; Green chemistry;86%
potassium phenylacetate

potassium phenylacetate

2-chloro-ethanol
107-07-3

2-chloro-ethanol

2-hydroxyethyl 2-phenylacetate
28481-53-0

2-hydroxyethyl 2-phenylacetate

Conditions
ConditionsYield
triethylamine at 135℃; for 3.5h;84%
tris-(o-tolyl)antimony(V) dibromide
61184-32-5

tris-(o-tolyl)antimony(V) dibromide

potassium phenylacetate
13005-36-2

potassium phenylacetate

bis-(2-phenylacetato)tris-(o-tolyl)antimony(V)

bis-(2-phenylacetato)tris-(o-tolyl)antimony(V)

Conditions
ConditionsYield
In toluene at 20℃; for 12h;84%
benzhydryl 7-aminocephalosporanate
27266-61-1, 54600-89-4

benzhydryl 7-aminocephalosporanate

potassium phenylacetate
13005-36-2

potassium phenylacetate

(6R,7R)-benzhydryl 3-(acetyloxymethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
41128-81-8

(6R,7R)-benzhydryl 3-(acetyloxymethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Conditions
ConditionsYield
With triethylamine; 2-chloro-1-methylpyridinium sulfate In dichloromethane for 0.5h;83%
diphenyl diselenide
1666-13-3

diphenyl diselenide

potassium phenylacetate
13005-36-2

potassium phenylacetate

benzyl phenyl selenide
18255-05-5

benzyl phenyl selenide

Conditions
ConditionsYield
With air In 1-methyl-pyrrolidin-2-one at 120℃; for 6h;80%
potassium phenylacetate
13005-36-2

potassium phenylacetate

Chloromethyltrimethylsilane
2344-80-1

Chloromethyltrimethylsilane

(trimethylsilyl)methyl phenylacetate

(trimethylsilyl)methyl phenylacetate

Conditions
ConditionsYield
In N,N-dimethyl-formamide Heating;78%
potassium phenylacetate
13005-36-2

potassium phenylacetate

diphenyldisulfane
882-33-7

diphenyldisulfane

Benzyl phenyl sulfide
831-91-4

Benzyl phenyl sulfide

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 150℃; for 24h; Inert atmosphere;76%
2-(3-bromopropyl)isoindole-1,3-dione
5460-29-7

2-(3-bromopropyl)isoindole-1,3-dione

potassium phenylacetate
13005-36-2

potassium phenylacetate

A

9b-benzyl-2,3-dihydrooxazolo[2,3-a]isoindol-5-(9bH)-one
876065-74-6

9b-benzyl-2,3-dihydrooxazolo[2,3-a]isoindol-5-(9bH)-one

B

3-benzyl-2-(3-bromopropyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one

3-benzyl-2-(3-bromopropyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one

Conditions
ConditionsYield
In acetone Flow reactor; Green chemistry;A n/a
B 74%
...Expand
triethylchloromethylsilane
757-34-6

triethylchloromethylsilane

potassium phenylacetate
13005-36-2

potassium phenylacetate

(triethylsilyl)methyl phenylacetate

(triethylsilyl)methyl phenylacetate

Conditions
ConditionsYield
In N,N-dimethyl-formamide for 3h; Heating;63.1%
N-phthaloylglycine methyl ester
23244-58-8

N-phthaloylglycine methyl ester

potassium phenylacetate
13005-36-2

potassium phenylacetate

C18H17NO4
1197385-40-2

C18H17NO4

Conditions
ConditionsYield
In water; acetone at 15 - 20℃; for 4h; Inert atmosphere; UV-irradiation;60%
styrene
292638-84-7

styrene

potassium phenylacetate
13005-36-2

potassium phenylacetate

(1-fluoropropane-1,3-diyl)dibenzene
1430423-86-1

(1-fluoropropane-1,3-diyl)dibenzene

Conditions
ConditionsYield
With silver nitrate; Selectfluor In 1,4-dioxane; water at 20℃; for 12h; Inert atmosphere; Schlenk technique; chemoselective reaction;60%
2-bromo-1-(4-chlorophenyl)-2-phenylethanone
1889-78-7

2-bromo-1-(4-chlorophenyl)-2-phenylethanone

potassium phenylacetate
13005-36-2

potassium phenylacetate

4-chlorobezoin phenylacetate
108511-28-0

4-chlorobezoin phenylacetate

Conditions
ConditionsYield
With 18-crown-6 ether In acetonitrile for 2h; Heating;55%
N-methoxyphthalimide
1914-20-1

N-methoxyphthalimide

potassium phenylacetate
13005-36-2

potassium phenylacetate

3-benzyl-3-hydroxy-2-methoxyisoindolin-1-one

3-benzyl-3-hydroxy-2-methoxyisoindolin-1-one

Conditions
ConditionsYield
In water; acetone for 1h; Irradiation; Schlenk technique; Inert atmosphere; chemoselective reaction;52%
(chloromethyl)trimethoxysilane
5926-26-1

(chloromethyl)trimethoxysilane

potassium phenylacetate
13005-36-2

potassium phenylacetate

(trimethoxysilyl)methyl phenylacetate

(trimethoxysilyl)methyl phenylacetate

Conditions
ConditionsYield
In N,N-dimethyl-formamide Heating;45.8%
chloromethyltriethoxysilane
15267-95-5

chloromethyltriethoxysilane

potassium phenylacetate
13005-36-2

potassium phenylacetate

(triethoxysilyl)methyl phenylacetate

(triethoxysilyl)methyl phenylacetate

Conditions
ConditionsYield
In N,N-dimethyl-formamide Heating;43.8%
2-(4-acetoxybenzyl) isoindoline-1,3-dione
630393-48-5

2-(4-acetoxybenzyl) isoindoline-1,3-dione

potassium phenylacetate
13005-36-2

potassium phenylacetate

C24H21NO4
1401522-29-9

C24H21NO4

Conditions
ConditionsYield
With water In acetone for 5h; Irradiation; Inert atmosphere;43%

Potassium phenylacetate Specification

The Potassium phenylacetate, with the CAS registry number 13005-36-2 and EINECS registry number 235-845-6, has the IUPAC name of potassium 2-phenylacetate. The molecular formula of the chemical is C8H7KO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/LogD (pH 7.4): -1.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.26; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2 ; (13)Flash Point: 156.2 °C; (14)Enthalpy of Vaporization: 53.18 kJ/mol; (15)Boiling Point: 265.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00456 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [K+].O=C([O-])Cc1ccccc1
(2)InChI: InChI=1/C8H8O2.K/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
(3)InChIKey: JFOZPCWVLIBFCH-REWHXWOFAG

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