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| CAS No.: | 13005-36-2 |
|---|---|
| Name: | Potassium phenylacetate |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H7KO2 |
| Molecular Weight: | 174.241 |
| Synonyms: | Aceticacid, phenyl-, potassium salt (8CI);Benzeneacetic acid, potassium salt (9CI); |
| EINECS: | 235-845-6 |
| Density: | 1.257g/cm3 |
| Melting Point: | 76.5ºC |
| Boiling Point: | 265.5 °C at 760 mmHg |
| Flash Point: | 156.2 °C |
| Appearance: | White powder |
| PSA: | 40.13000 |
| LogP: | -0.02100 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 101-41-7
benzeneacetic acid methyl ester
- 13005-36-2
potassium phenylacetate
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; water In ethanol at 60℃; | 95% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; triphenylphosphine In methanol | 94% |
| Conditions | Yield |
|---|---|
| In water at 70℃; |
- 103-82-2
phenylacetic acid
- 13005-36-2
potassium phenylacetate
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water at 20℃; for 0.5h; |
- 101-97-3
Ethyl 2-phenylethanoate
- 13005-36-2
potassium phenylacetate
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In benzene at 20℃; |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With β‐cyclodextrin In water; acetone at 50℃; | 95% |
| Conditions | Yield |
|---|---|
| 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
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In acetone Flow reactor; Green chemistry; | 93% |
| In acetone at 15 - 20℃; for 3h; pH=7; aq. buffer; UV-irradiation; Inert atmosphere; | 92% |
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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