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CAS No.: | 40800-90-6 |
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Name: | 3-(Methoxymethylene)-2(3H)-benzofuranone |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C10H8O3 |
Molecular Weight: | 176.172 |
Synonyms: | 3-(Methoxymethylene)-2(3H)-benzofuranone;3-(a-Methoxy)methylenebenzofuran-2(3H)-one;(3Z)-3-(Methoxymethylene)-1-benzofuran-2(3H)-one; |
Density: | 1.358 g/cm3 |
Boiling Point: | 331.1 °C at 760 mmHg |
Flash Point: | 136.6 °C |
Appearance: | powder |
PSA: | 35.53000 |
LogP: | 1.59290 |
benzofuran-2(3H)-one
trimethyl orthoformate
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
With acetic anhydride at 95 - 100℃; Concentration; | 96.5% |
With acetic anhydride at 40 - 90℃; Temperature; | 96.8% |
at 110℃; for 21h; Large scale; | |
With zinc(II) chloride at 110℃; for 4h; |
methanol
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
Stage #1: 3-hydroxymethylenebenzofuran-2(3H)-one potassium salt at 10℃; pH=2 - 3; Stage #2: methanol With hydrogenchloride for 4h; Reflux; | 95.2% |
2-Hydroxyphenylacetic acid
trimethyl orthoformate
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
Stage #1: 2-Hydroxyphenylacetic acid With acetic anhydride at 100℃; for 2h; Inert atmosphere; Large scale; Stage #2: trimethyl orthoformate at 100℃; for 19h; Time; Large scale; | 90% |
In 2-Methylpropionic anhydride at 100℃; for 10h; | 59% |
With 2-Methylpropionic anhydride at 100℃; for 10h; | 59% |
With acetic anhydride at 80 - 100℃; for 6h; |
3-formylbenzofuran-2(3H)-one
dimethyl sulfate
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 2h; Time; | 90% |
2-Hydroxyphenylacetic acid
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
With acetic anhydride; trimethyl orthoformate In water; acetic acid; toluene | |
Multi-step reaction with 2 steps 1: acetic anhydride / 2.5 h / 110 °C / Inert atmosphere; Large scale 2: 21 h / 110 °C / Large scale View Scheme | |
Multi-step reaction with 2 steps 1: acetic acid; phosphorus pentoxide / toluene / 6 h / Reflux 2: zinc(II) chloride / 4 h / 110 °C View Scheme |
2-Methylpropionic anhydride
2-Hydroxyphenylacetic acid
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
With trimethyl orthoformate |
benzofuran-2(3H)-one
2-Hydroxyphenylacetic acid
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
With acetic anhydride; trimethyl orthoformate |
benzofuran-2(3H)-one
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
With acetic anhydride; trimethyl orthoformate In methanol; dichloromethane | |
Multi-step reaction with 2 steps 1: sodium hydride / N,N-dimethyl-formamide / 2 h / -10 - 0 °C 2: potassium carbonate / N,N-dimethyl-formamide / 2 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: isopropyl alcohol / 20 °C 2.1: sodium hydroxide / methanol / 5 h / 40 °C 2.2: 3 h / Reflux View Scheme |
3-(α-hydroxy)methylenebenzofuran-2(3H)-one
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
With sulfuric acid In methanol |
methanol
3-(α-methoxy)methylene benzofuran-2-(3H)-ketone
Conditions | Yield |
---|---|
Stage #1: 3-diethylaminemethylidene-2-benzofuranone With sodium hydroxide In methanol at 40℃; for 5h; Stage #2: methanol With sulfuric acid for 3h; Reflux; |
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The systematic name of 3-(Methoxymethylene)-2(3H)-benzofuranone is (3Z)-3-(methoxymethylidene)-1-benzofuran-2(3H)-one. With the CAS registry number 40800-90-6, it is also named as 2(3H)-Benzofuranone,3-(methoxymethylene)-. In addition, its molecular formula is C10H8O3 and molecular weight is 176.17.
The other characteristics of 3-(Methoxymethylene)-2(3H)-benzofuranone can be summarized as: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.665; (8)Molar Refractivity: 48.17 cm3; (9)Molar Volume: 129.6 cm3; (10)Polarizability: 19.09×10-24cm3; (11)Surface Tension: 61 dyne/cm; (12)Density: 1.358 g/cm3; (13)Flash Point: 136.6 °C; (14)Enthalpy of Vaporization: 57.37 kJ/mol; (15)Boiling Point: 331.1 °C at 760 mmHg; (16)Vapour Pressure: 0.000159 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2Oc1ccccc1/C2=C/OC
(2)InChI: InChI=1/C10H8O3/c1-12-6-8-7-4-2-3-5-9(7)13-10(8)11/h2-6H,1H3/b8-6-
(3)InChIKey: YDHPXCHZYXPZIS-VURMDHGXBS
(4)Std. InChI: InChI=1S/C10H8O3/c1-12-6-8-7-4-2-3-5-9(7)13-10(8)11/h2-6H,1H3/b8-6-
(5)Std. InChIKey: YDHPXCHZYXPZIS-VURMDHGXSA-N