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| CAS No.: | 3949-36-8 |
|---|---|
| Name: | 8-ACETYL DIMETHOXYCOUMARIN |
| Molecular Structure: | |
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|
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| Formula: | C11H8O3 |
| Molecular Weight: | 188.183 |
| Synonyms: | Coumarin,3-acetyl- (6CI,7CI,8CI);3-Acetyl-2H-1-benzopyran-2-one;3-Acetylbenzopyran-2-one;3-Acetylcoumarin;NSC 31678; |
| EINECS: | 223-541-6 |
| Density: | 1.286 g/cm3 |
| Melting Point: | 119-122 °C(lit.) |
| Boiling Point: | 391.6 °C at 760 mmHg |
| Flash Point: | 179 °C |
| Appearance: | yellow crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 47.28000 |
| LogP: | 1.99560 |
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- 141-97-9
ethyl acetoacetate
- 90-02-8
salicylaldehyde
A
- 3949-36-8
3-acetylcoumarin
B
- 62558-68-3
ethyl 2-(2-hydroxybenzylidene)-3-oxobutanoate
| Conditions | Yield |
|---|---|
| With methyl aminopropyl grafted mesoporous silica SBA-15 In neat (no solvent) at 49.84℃; for 1.5h; Catalytic behavior; Reagent/catalyst; Knoevenagel Condensation; | A 100% B n/a |
| Conditions | Yield |
|---|---|
| With piperidine at 20℃; for 0.0833333h; Knoevenagel condensation; | 99% |
| With ethylenediamine diacetic acid; 1-butyl-3-methylimidazolium Tetrafluoroborate at 20℃; Knoevenagel condensation; | 92% |
| With 2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane 2,8,9-tris(1-methylethyl) In ethanol at 60℃; for 3h; | 90% |
| Conditions | Yield |
|---|---|
| With piperidine In ethanol for 2h; Knoevenagel condensation; Heating; | 99% |
- 219506-41-9
Phosphoric acid dimethyl ester 1-(2-oxo-2H-chromen-3-yl)-vinyl ester
- 3949-36-8
3-acetylcoumarin
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In toluene Heating; | 90% |
| Conditions | Yield |
|---|---|
| With 1,4-diaza-bicyclo[2.2.2]octane; tetrabutylammomium bromide In N,N-dimethyl-formamide at 20℃; for 3h; | 90% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; diphenylether; Fe3O(biphenyl-4,4'-dicarboxylate)3 In water; N,N-dimethyl-formamide at 60℃; for 3h; Reagent/catalyst; | 89% |
| With L-lysine In water at 60℃; for 6h; Knoevenagel condensation; | 88% |
| With thiourea S,S-dioxide at 80℃; for 4h; | 86% |
| Conditions | Yield |
|---|---|
| With piperidine In neat (no solvent) at 20℃; Knoevenagel Condensation; | 89% |
| Conditions | Yield |
|---|---|
| With dipotassium peroxodisulfate; methyl tri-n-octyl ammonium hydrogen sulfate In chlorobenzene at 100℃; for 8h; Sealed tube; regioselective reaction; | 88% |
- 3949-36-8
3-acetylcoumarin
| Conditions | Yield |
|---|---|
| With copper(l) iodide; potassium carbonate; isopropyl alcohol at 90℃; for 12h; Green chemistry; regioselective reaction; | 85% |
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Specification
The 2H-1-Benzopyran-2-one,3-acetyl-, with CAS registry number 3949-36-8, belongs to the following product categories: (1)Coumarins; (2)Coumarin; (3)Building Blocks; (4)Heterocyclic Building Blocks. It has the systematic name of 3-acetyl-2H-chromen-2-one. This chemical is a kind of yellow crystalline powder. And the chemical formula of this chemical is C11H8O3. What's more, its EINECS is 223-541-6.
Physical properties of 2H-1-Benzopyran-2-one,3-acetyl-: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 6.53; (6)ACD/BCF (pH 7.4): 6.53; (7)ACD/KOC (pH 5.5): 133.31; (8)ACD/KOC (pH 7.4): 133.31; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 48.96 cm3; (15)Molar Volume: 146.3 cm3; (16)Polarizability: 19.41×10-24cm3; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.285 g/cm3; (19)Flash Point: 179 °C; (20)Enthalpy of Vaporization: 64.13 kJ/mol; (21)Boiling Point: 391.6 °C at 760 mmHg; (22)Vapour Pressure: 2.43E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by acetoacetic acid ethyl ester and 2-hydroxy-benzaldehyde. This reaction will need reagent acetic acid anhydride.
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Uses of 2H-1-Benzopyran-2-one,3-acetyl-: it can be used to produce 3-acetyl-chroman-2-one. This reaction will need reagent NaBH4 and pyridine.
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When you are using this chemical, please be cautious about it as the following:
The 2H-1-Benzopyran-2-one,3-acetyl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C\1=C\c2c(OC/1=O)cccc2)C
(2)InChI: InChI=1/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
(3)InChIKey: CSPIFKKOBWYOEX-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3
(5)Std. InChIKey: CSPIFKKOBWYOEX-UHFFFAOYSA-N