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Name |
6-Fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran |
EINECS | 1312995-182-4 |
CAS No. | 99199-90-3 | Density | 1.299 g/cm3 |
PSA | 21.76000 | LogP | 1.91810 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H11FO2 | Boiling Point | 291.741 °C at 760 mmHg |
Molecular Weight | 194.206 | Flash Point | 137.798 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2H-1-Benzopyran,6-fluoro-3,4-dihydro-2-oxiranyl- (9CI);6-fluoro-3,4-dihydro-2h-1-benzopyran-2-oxiranyl;6-fluoro-2-oxiranyl-3, 4-dihydro-2h-1-benzopyran,enterprise standard;luoro-3,4-dihydro-2h-1-benzopyran-2-oxaranyl(for nebivolol); |
Article Data | 9 |
6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxaldehyde
trimethylsulphonium iodide
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Stage #1: trimethylsulphonium iodide With sodium hydride In dimethyl sulfoxide cooling; Stage #2: 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxaldehyde In dimethyl sulfoxide at 20℃; for 1h; | 100% |
2-chloro-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2yl)ethanol
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Stage #1: 2-chloro-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2yl)ethanol With sodium hydroxide In water; isopropyl alcohol at 0℃; for 1.5h; Inert atmosphere; Stage #2: With acetic acid In water; isopropyl alcohol; toluene | 96% |
With sodium hydroxide In dichloromethane; water at -10 - 20℃; for 2.66667h; |
6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxaldehyde
trimethylsulfoxonium iodide
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Stage #1: trimethylsulfoxonium iodide With sodium hydride In dimethyl sulfoxide for 0.5h; Stage #2: 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxaldehyde In dichloromethane; dimethyl sulfoxide at 20 - 25℃; for 1h; | 90% |
With sodium hydride In dimethyl sulfoxide at 20 - 25℃; for 1h; | 84% |
Stage #1: trimethylsulfoxonium iodide With potassium tert-butylate In dimethyl sulfoxide at 20 - 40℃; for 1.5h; Stage #2: 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxaldehyde In dimethyl sulfoxide at 20 - 40℃; for 1.5h; |
1-(6-fluorochroman-2-yl)ethane-1,2-diol
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Stage #1: 1-(6-fluorochroman-2-yl)ethane-1,2-diol With sodium hydride In tert-butyl methyl ether; dimethyl sulfoxide at 50℃; for 1h; Inert atmosphere; Stage #2: With p-toluenesulfonyl chloride In tert-butyl methyl ether for 1h; Reagent/catalyst; Solvent; Inert atmosphere; | 90% |
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 20℃; | 83% |
6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: Et3N; ClCOOEt / tetrahydrofuran / 10 h / 20 °C 1.2: 90 percent / NaBH4 / tetrahydrofuran; H2O / 5 h / 20 °C 2.1: 78 percent / pyridinium chloroformate/SiO2 / CH2Cl2 / 1.5 h / 20 °C 3.1: NaH / dimethylsulfoxide / cooling 3.2: 100 percent / dimethylsulfoxide / 1 h / 20 °C View Scheme | |
Multi-step reaction with 3 steps 1.1: sodium tetrahydroborate; sulfuric acid / diethyl ether; tetrahydrofuran / 0.75 h / 0 - 35 °C 1.2: pH 7 2.1: sodium hydrogencarbonate / iodine; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / dichloromethane / 0.17 h / 20 °C 2.2: 24 h / 20 - 25 °C 3.1: sodium hydride / dimethyl sulfoxide / 0.5 h 3.2: 1 h / 20 - 25 °C View Scheme | |
Multi-step reaction with 3 steps 1: sodium tetrahydroborate; sulfuric acid / tetrahydrofuran; diethyl ether / 0.5 h / 0 - 35 °C 2: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; iodine / dichloromethane; water / 24 h / 20 °C 3: sodium hydride / dimethyl sulfoxide / 1 h / 20 - 25 °C View Scheme |
6-fluoro-4-oxo-4H-1-benzopyran-2-carboxylic acid
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: 86 percent / H2 / Pd/C / acetic acid / 70 - 80 °C / 15001.2 Torr 2.1: Et3N; ClCOOEt / tetrahydrofuran / 10 h / 20 °C 2.2: 90 percent / NaBH4 / tetrahydrofuran; H2O / 5 h / 20 °C 3.1: 78 percent / pyridinium chloroformate/SiO2 / CH2Cl2 / 1.5 h / 20 °C 4.1: NaH / dimethylsulfoxide / cooling 4.2: 100 percent / dimethylsulfoxide / 1 h / 20 °C View Scheme | |
Multi-step reaction with 4 steps 1.1: hydrogen / 5%-palladium/activated carbon / tetrahydrofuran / 45 - 55 °C / 3000.3 Torr 2.1: n-butyllithium / hexane; tetrahydrofuran / -85 - -75 °C 2.2: -80 - 0 °C 3.1: ethanol; sodium tetrahydroborate / 2 h / 0 °C / Inert atmosphere 4.1: sodium hydroxide / isopropyl alcohol; water / 1.5 h / 0 °C / Inert atmosphere View Scheme | |
Multi-step reaction with 2 steps 1.1: hydrogen / 5%-palladium/activated carbon / tetrahydrofuran / 45 - 55 °C / 3000.3 Torr 2.1: n-butyllithium / hexane; tetrahydrofuran / -85 - -75 °C 2.2: -80 - -70 °C 2.3: 2 h / Reflux View Scheme |
(6-fluoro-3,4-dihydro-2H-chromene-2-yl)methanol
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: 78 percent / pyridinium chloroformate/SiO2 / CH2Cl2 / 1.5 h / 20 °C 2.1: NaH / dimethylsulfoxide / cooling 2.2: 100 percent / dimethylsulfoxide / 1 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate / iodine; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical / dichloromethane / 0.17 h / 20 °C 1.2: 24 h / 20 - 25 °C 2.1: sodium hydride / dimethyl sulfoxide / 0.5 h 2.2: 1 h / 20 - 25 °C View Scheme | |
Multi-step reaction with 2 steps 1: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; iodine / dichloromethane; water / 24 h / 20 °C 2: sodium hydride / dimethyl sulfoxide / 1 h / 20 - 25 °C View Scheme |
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: n-butyllithium / hexane; tetrahydrofuran / -85 - -75 °C 1.2: -80 - 0 °C 2.1: ethanol; sodium tetrahydroborate / 2 h / 0 °C / Inert atmosphere 3.1: sodium hydroxide / isopropyl alcohol; water / 1.5 h / 0 °C / Inert atmosphere View Scheme |
(-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate
chlorobromomethane
6-fluoro-3,4-dihydro-2-oxiranyl-2H-1-benzopyran
Conditions | Yield |
---|---|
Stage #1: (-)-(R)-methyl 6-fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylate; chlorobromomethane With n-butyllithium In tetrahydrofuran; hexane at -85 - -75℃; Stage #2: With borane In tetrahydrofuran; hexane at -80 - -70℃; Stage #3: With water; sodium hydroxide In tetrahydrofuran; hexane for 2h; Reflux; |
Molecular Structure of 2H-1-Benzopyran,6-fluoro-3,4-dihydro-2-(2-oxiranyl)- (CAS NO.99199-90-3):
CAS: 99199-90-3
Empirical Formula: C11H11FO2
Molecular Weight: 194.2022
ACD/LogP: 2.43
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2
ACD/LogD (pH 7.4): 2
ACD/BCF (pH 5.5): 36
ACD/BCF (pH 7.4): 36
ACD/KOC (pH 5.5): 450
ACD/KOC (pH 7.4): 450
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 21.76 Å2
Index of Refraction: 1.568
Molar Refractivity: 48.899 cm3
Molar Volume: 149.448 cm3
Surface Tension: 49.327 dyne/cm
Density: 1.299 g/cm3
Flash Point: 137.798 °C
Enthalpy of Vaporization: 50.991 kJ/mol
Boiling Point: 291.741 °C at 760 mmHg
Vapour Pressure: 0.003 mmHg at 25°C
2H-1-Benzopyran,6-fluoro-3,4-dihydro-2-(2-oxiranyl)-, with CAS number of 99199-90-3, can be called luoro-3,4-dihydro-2h-1-benzopyran-2-oxaranyl(for nebivolol) ; 6-fluoro-3,4-dihydro-2h-1-benzopyran-2-oxaranyl ; 6-fluoro-3,4-dihydro-2-oxiranyl-2h-1-benzopyran ; 6-fluoro-2-oxiranyl-3, 4-dihydro-2h-1-benzopyran,enterprise standard ; 6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2h-1-benzopyran ; 6-fluoro-3,4-dihydro-2h-1-benzopyran-2-oxiranyl .