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Potassium phenylacetate

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Name

Potassium phenylacetate

EINECS 235-845-6
CAS No. 13005-36-2 Density 1.257g/cm3
PSA 40.13000 LogP -0.02100
Solubility N/A 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 N/A Appearance White powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13005-36-2 (Potassium phenylacetate) Hazard Symbols N/A
Synonyms

Aceticacid, phenyl-, potassium salt (8CI);Benzeneacetic acid, potassium salt (9CI);

Article Data 5

Potassium phenylacetate Synthetic route

101-41-7

benzeneacetic acid methyl ester

13005-36-2

potassium phenylacetate

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

PdCl2 (PPH3)2

100-44-7

benzyl chloride

13005-36-2

potassium phenylacetate

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

phenylacetic acid

potassium hydroxide

13005-36-2

potassium phenylacetate

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

phenylacetic acid

13005-36-2

potassium phenylacetate

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

Ethyl 2-phenylethanoate

13005-36-2

potassium phenylacetate

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

phenylacetic acid

13005-36-2

potassium phenylacetate

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%
13005-36-2

potassium phenylacetate

70-11-1

α-bromoacetophenone

98078-08-1

2-oxo-2-phenylethyl 2-phenylacetate

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

1,4-dibromo-butane

13005-36-2

potassium phenylacetate

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%
5460-29-7

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

13005-36-2

potassium phenylacetate

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%
136918-14-4

phthalimide

13005-36-2

potassium phenylacetate

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%

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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