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| CAS No.: | 3516-87-8 |
|---|---|
| Name: | Ethyl (pentafluorobenzoyl)acetate |
| Article Data: | 13 |
| Molecular Structure: | |
|
|
|
| Formula: | C11H7F5O3 |
| Molecular Weight: | 282.167 |
| Synonyms: | Aceticacid, (pentafluorobenzoyl)-, ethyl ester (8CI);Ethyl 2,3,4,5,6-pentafluorobenzoylacetate;Ethyl2-(2,3,4,5,6-pentafluorobenzoyl)acetate; |
| EINECS: | 621-882-9 |
| Density: | 1.447 g/cm3 |
| Boiling Point: | 277.8 °C at 760 mmHg |
| Flash Point: | 118.1 °C |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 3272 3/PG 3 |
| PSA: | 43.37000 |
| LogP: | 2.51800 |
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- 2251-50-5
pentafluorobenzoylchloride
- 6148-64-7
ethyl potassium malonate
- 3516-87-8
ethyl 2,3,4,5,6-pentafluorobenzoylacetate
| Conditions | Yield |
|---|---|
| With triethylamine; magnesium chloride | 97% |
| With triethylamine; magnesium chloride 1.) MeCN, 20 to 25 deg C, 2.5 h, 2.) 20 to 25 deg C, 12 h; Yield given. Multistep reaction; | |
| In acetonitrile at -5℃; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; n-butyllithium In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide | |
| Multi-step reaction with 2 steps 1.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 3 h / 0 - 30 °C 2.1: n-butyllithium / tetrahydrofuran / 1 h / -10 - 20 °C / Inert atmosphere 2.2: 1 h / 20 °C / Inert atmosphere View Scheme |
- 1071-46-1
hydrogen ethyl malonate
- 2251-50-5
pentafluorobenzoylchloride
- 3516-87-8
ethyl 2,3,4,5,6-pentafluorobenzoylacetate
| Conditions | Yield |
|---|---|
| Stage #1: hydrogen ethyl malonate With n-butyllithium In tetrahydrofuran; hexane at 20℃; for 1h; Inert atmosphere; Stage #2: pentafluorobenzoylchloride In tetrahydrofuran; hexane at -78℃; for 2h; Inert atmosphere; | |
| Stage #1: hydrogen ethyl malonate With n-butyllithium In tetrahydrofuran; hexanes at -78 - -20℃; Stage #2: pentafluorobenzoylchloride In tetrahydrofuran; hehanes at -78 - 20℃; Stage #3: With hydrogenchloride In tetrahydrofuran; hexanes; water for 1h; | |
| Stage #1: hydrogen ethyl malonate With n-butyllithium In tetrahydrofuran at -10 - 20℃; for 1h; Inert atmosphere; Stage #2: pentafluorobenzoylchloride In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; | 10 g |
- 3516-87-8
ethyl 2,3,4,5,6-pentafluorobenzoylacetate
- 122-51-0
orthoformic acid triethyl ester
- 516479-35-9
(Z)-ethyl 3-ethoxy-2-(2,3,4,5,6-pentafluorobenzoyl)acrylate
| Conditions | Yield |
|---|---|
| With acetic anhydride at 120 - 130℃; for 1.5 - 4.5h; Product distribution / selectivity; Heating / reflux; | 100% |
| With acetic anhydride at 140℃; for 5h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| 2-hydroxypyridin In toluene for 6h; Heating; | 83% |
- 3516-87-8
ethyl 2,3,4,5,6-pentafluorobenzoylacetate
- 122-51-0
orthoformic acid triethyl ester
- 114226-95-8
ethyl 2-ethoxymethylene-3-oxo-3-pentafluorophenylpropionate
| Conditions | Yield |
|---|---|
| for 5h; Heating; | 81% |
| With acetic anhydride | |
| at 145℃; for 2.5h; Inert atmosphere; |
- 3516-87-8
ethyl 2,3,4,5,6-pentafluorobenzoylacetate
- 108-24-7
acetic anhydride
- 122-51-0
orthoformic acid triethyl ester
- 765-30-0
Cyclopropylamine
| Conditions | Yield |
|---|---|
| In ethanol; cyclohexane; Petroleum ether | 72% |
| Conditions | Yield |
|---|---|
| With potassium fluoride In ethanol for 8h; Heating; | 38% |
- 3516-87-8
ethyl 2,3,4,5,6-pentafluorobenzoylacetate
| Conditions | Yield |
|---|---|
| for 0.833333h; Heating; | 37% |
- 3516-87-8
ethyl 2,3,4,5,6-pentafluorobenzoylacetate
- 29107-99-1
3-pentafluorophenyl-2H-isoxazol-5-one
| Conditions | Yield |
|---|---|
| With hydroxylamine hydrochloride In ethanol |
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Specification
This chemical is called Ethyl (pentafluorobenzoyl)acetate, and its CAS registry number is 3516-87-8. With the molecular formula of C11H7F5O3, its product categories are Fluorobenzene; Benzenes; C10 to C11; Carbonyl Compounds; Esters. In addition, this chemical should be sealed in the cool and dry place, away from oxides.
Other characteristics of the Ethyl (pentafluorobenzoyl)acetate can be summarised as followings: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.87; (6)ACD/BCF (pH 7.4): 5.87; (7)ACD/KOC (pH 5.5): 123.54; (8)ACD/KOC (pH 7.4): 123.48; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 51.92 cm3; (15)Molar Volume: 195 cm3; (16)Polarizability: 20.58×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 1.446 g/cm3; (19)Flash Point: 118.1 °C; (20)Enthalpy of Vaporization: 51.64 kJ/mol; (21)Boiling Point: 277.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00442 mmHg at 25°C.
Uses of this chemical: The 6,7,8,9-tetrafluoro-3-(2,3,4,5,6-pentafluoro-phenyl)-pyrano[4,3-b]chromene-1,10-dione could be obtained by the reactant of Ethyl (pentafluorobenzoyl)acetate. This reaction needs to be taken for 50 minutes with the heating . The yield is 37%.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Fc1c(c(F)c(F)c(F)c1F)C(=O)CC(=O)OCC
2.InChI: InChI=1/C11H7F5O3/c1-2-19-5(18)3-4(17)6-7(12)9(14)11(16)10(15)8(6)13/h2-3H2,1H3
3.InChIKey: SFYYMUUQGSQVFT-UHFFFAOYAF