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Basic Information
| CAS No.: | 899822-97-0 |
|---|---|
| Name: | 3-nitro-1-(4-octylphenyl)-preopanone |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C17H25NO3 |
| Molecular Weight: | 291.39 |
| Synonyms: | 3-Nitro-1-(4-octylphenyl)-1-propanone;3-nitro-1-(4-octylphenyl)-preopanone; |
| Density: | 1.032 |
| Boiling Point: | 441.7±38.0 °C(Predicted) |
| PSA: | 62.89000 |
| LogP: | 4.96230 |
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Synthetic route
- 51834-15-2
3-nitropropionic acid chloride
- 2189-60-8
Octylbenzene
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
Conditions
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In dichloromethane at 0 - 20℃; | 76% |
- 928165-59-7
3-chloro-1-(4-octylphenyl)propan-1-one
A
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
Conditions
| Conditions | Yield |
|---|---|
| With sodium nitrite In acetone Reflux; | A 50% B n/a |
- 928165-59-7
3-chloro-1-(4-octylphenyl)propan-1-one
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
Conditions
| Conditions | Yield |
|---|---|
| With sodium nitrite In N,N-dimethyl-formamide at 25 - 30℃; for 1.5h; Temperature; Solvent; | 37 g |
| With sodium nitrite In N,N-dimethyl-formamide at 25 - 35℃; for 4 - 6h; Solvent; Temperature; Large scale; | 5.06 kg |
- 1674-37-9
n-octanophenone
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: triethylsilane; titanium tetrachloride / dichloromethane / 1.5 h / 0 - 30 °C 1.2: 1 h / 0 - 30 °C 2.1: sodium nitrite / N,N-dimethyl-formamide / 1.5 h / 25 - 30 °C View Scheme | |
| Multi-step reaction with 3 steps 1: titanium tetrachloride; triethylsilane / dichloromethane / 3 - 5 h / 0 - 5 °C / Large scale 2: aluminum (III) chloride / dichloromethane / 3 - 5 h / -10 - -5 °C / Large scale 3: sodium nitrite / N,N-dimethyl-formamide / 4 - 6 h / 25 - 35 °C / Large scale View Scheme | |
| Multi-step reaction with 3 steps 1: titanium tetrachloride; triethylsilane / dichloromethane / 3 - 5 h / 0 - 5 °C / Large scale 2: aluminum (III) chloride / dichloromethane / 3 - 5 h / -10 - -5 °C / Large scale 3: sodium nitrite / acetone / Reflux View Scheme |
- 2189-60-8
Octylbenzene
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aluminum (III) chloride / dichloromethane / 3 - 5 h / -10 - -5 °C / Large scale 2: sodium nitrite / N,N-dimethyl-formamide / 4 - 6 h / 25 - 35 °C / Large scale View Scheme | |
| Multi-step reaction with 2 steps 1: aluminum (III) chloride / dichloromethane / 3 - 5 h / -10 - -5 °C / Large scale 2: sodium nitrite / acetone / Reflux View Scheme |
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
- 899822-98-1
3-nitro-1-(4-octylphenyl)propan-1-ol
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: 3-nitro-1-(4-octylphenyl)propan-1-one With lithium borohydride In tetrahydrofuran at 0℃; for 0.616667h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; water pH=< 6; Product distribution / selectivity; | 94% |
| Stage #1: 3-nitro-1-(4-octylphenyl)propan-1-one With lithium borohydride In tetrahydrofuran at 0℃; for 0.616667h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; water pH=< 6; Product distribution / selectivity; | 94% |
| Stage #1: 3-nitro-1-(4-octylphenyl)propan-1-one With lithium borohydride In tetrahydrofuran at 0℃; for 0.616667h; Inert atmosphere; Stage #2: With hydrogenchloride In tetrahydrofuran; water pH=< 6; Product distribution / selectivity; | 94% |
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
- 162359-55-9
fingolimod
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water; methanol / 2 h / 40 °C 3.1: toluene-4-sulfonic acid; hydrogen / palladium on activated charcoal / methanol / 3.83 h / 50 °C / 37503.8 Torr 3.2: 50 - 65 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water; methanol / 2 h / 40 °C 3.1: toluene-4-sulfonic acid / toluene / 0.5 h / 50 °C / Reflux 4.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / isopropyl alcohol; methanol / 2 h / 100 °C / 26252.6 Torr View Scheme | |
| Multi-step reaction with 3 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water / 2 h / 40 °C 3.1: toluene-4-sulfonic acid; hydrogen / palladium on activated charcoal / methanol / 3.83 h / 50 °C / 37503.8 Torr 3.2: 50 - 65 °C View Scheme |
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water; methanol / 2 h / 40 °C 3.1: toluene-4-sulfonic acid; hydrogen / palladium on activated charcoal / methanol / 3.83 h / 50 °C / 37503.8 Torr 3.2: 50 - 65 °C 4.1: hydrogenchloride / isopropyl alcohol; hexane / 1.08 h / 60 - 65 °C View Scheme | |
| Multi-step reaction with 5 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water; methanol / 2 h / 40 °C 3.1: toluene-4-sulfonic acid / toluene / 0.5 h / 50 °C / Reflux 4.1: hydrogen / 5%-palladium/activated carbon / toluene / 2 h / 30 °C / 26252.6 Torr 5.1: hydrogenchloride / isopropyl alcohol; hexane / 1.08 h / 60 - 65 °C View Scheme | |
| Multi-step reaction with 5 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water; methanol / 2 h / 40 °C 3.1: toluene-4-sulfonic acid / toluene / 0.5 h / 50 °C / Reflux 4.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / isopropyl alcohol; methanol / 2 h / 100 °C / 26252.6 Torr 5.1: hydrogenchloride / isopropyl alcohol; hexane / 1.08 h / 60 - 65 °C View Scheme |
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water; methanol / 2 h / 40 °C 3.1: toluene-4-sulfonic acid / toluene / 0.5 h / 50 °C / Reflux View Scheme |
- 899822-97-0
3-nitro-1-(4-octylphenyl)propan-1-one
- 899822-99-2
3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)butane-1,4-diol
Conditions
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water; methanol / 2 h / 40 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: lithium borohydride / tetrahydrofuran / 0.62 h / 0 °C / Inert atmosphere 1.2: pH < 6 2.1: triethylamine / water / 2 h / 40 °C View Scheme | |
| Multi-step reaction with 4 steps 1: sodium tetrahydroborate; methanol / 4.5 h / 0 - 20 °C 2: pyridine / dichloromethane / 20 °C 3: triethylamine / 1,4-dioxane / 24 h / 70 °C 4: water / 1,4-dioxane / 16 h / 40 °C / pH ~ 9 - 10 View Scheme | |
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol 2: triethylamine View Scheme |
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3-nitro-1-(4-octylphenyl)-preopanone
