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Name |
2-Butyl-5-nitrobenzofuran |
EINECS | 603-723-5 |
CAS No. | 133238-87-6 | Density | 1.191 g/cm3 |
PSA | 58.96000 | LogP | 4.20680 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H13NO3 | Boiling Point | 329.721 °C at 760 mmHg |
Molecular Weight | 219.24 | Flash Point | 153.21 °C |
Transport Information | N/A | Appearance | Pale yellow to yellow liquid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
benzofuran, 2-butyl-5-nitro-; |
Article Data | 12 |
Conditions | Yield |
---|---|
Stage #1: Koshlands reagent I With triphenylphosphine In dichloromethane for 1h; Reflux; Stage #2: n-valeryl chloride With triethylamine In dichloromethane for 3h; Reflux; | 94% |
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
With sulfuric acid In ethanol for 4h; Heating / reflux; | 80% |
With hydrogenchloride In methanol; water at 90 - 95℃; for 5h; | 7.6 g |
2-(hex-2-en-1-yl)-4-nitrophenol
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
With sodium carbonate; p-benzoquinone; bis(benzonitrile)palladium(II) dichloride In 1,4-dioxane at 80℃; for 3h; | 50% |
2-(2-formyl-4-nitrophenoxy)hexanoic acid
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
With sodium acetate; acetic anhydride; acetic acid for 3h; Heating; |
methyl 2-bromohexanoate
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 87 percent / K2CO3 / dimethylformamide / 3.5 h / 92 - 94 °C 2: 80 percent / NaOH / Heating 3: acetic anhydride; sodium acetate; acetic acid / 3 h / Heating View Scheme |
5-Nitrosalicylaldehyde
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 87 percent / K2CO3 / dimethylformamide / 3.5 h / 92 - 94 °C 2: 80 percent / NaOH / Heating 3: acetic anhydride; sodium acetate; acetic acid / 3 h / Heating View Scheme |
methyl 2-(2-formyl-4-nitrophenoxy)butanoate
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: NaOH / 0.5 h / 90 °C 2: 87 percent / K2CO3 / dimethylformamide / 3.5 h / 92 - 94 °C 3: 80 percent / NaOH / Heating 4: acetic anhydride; sodium acetate; acetic acid / 3 h / Heating View Scheme |
methyl 2-(2-formyl-4-nitrophenoxy)pentanoate
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: NaOH / 2 h / 50 °C 2: 87 percent / K2CO3 / dimethylformamide / 3.5 h / 92 - 94 °C 3: 80 percent / NaOH / Heating 4: acetic anhydride; sodium acetate; acetic acid / 3 h / Heating View Scheme |
methyl 2-(2-formyl-4-nitrophenoxy)hexanoate
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 80 percent / NaOH / Heating 2: acetic anhydride; sodium acetate; acetic acid / 3 h / Heating View Scheme |
4-nitro-phenol
2-(n-butyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 8 steps 1: triethylamine / dichloromethane / 1 h / 0 - 5 °C / Inert atmosphere 2: aluminum (III) chloride / nitrobenzene / 5 h / 140 °C 3: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetone / 2 h / 25 - 30 °C 4: bromine / dichloromethane / 1 h / 25 - 30 °C 5: aluminum (III) chloride / dichloromethane / 15 - 20 °C 6: triethylamine / dichloromethane / 2 h / 25 - 30 °C 7: sodium tetrahydroborate / methanol / 0.5 h / 0 - 5 °C 8: hydrogenchloride / methanol; water / 5 h / 90 - 95 °C View Scheme | |
Multi-step reaction with 3 steps 1: hydrogenchloride / water / 38 h / 40 - 55 °C / Large scale 2: 1,2-dichloro-ethane / 65 - 75 °C / Large scale 3: sodium hydrogencarbonate / 1,2-dichloro-ethane / 55 - 60 °C / Large scale View Scheme |
The systematic name of this chemical is 2-butyl-5-nitro-1-benzofuran. With the CAS registry number 133238-87-6, it is also named as benzofuran, 2-butyl-5-nitro-. 2-Butyl-5-nitrobenzofuran is pale yellow to yellow liquid which is used as intermediate of dronedarone hydrochloride. In addition, it must be sealed in the container.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 1429; (6)ACD/BCF (pH 7.4): 1429; (7)ACD/KOC (pH 5.5): 6310; (8)ACD/KOC (pH 7.4): 6310; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 61.756 cm3; (14)Molar Volume: 184.016 cm3; (15)Polarizability: 24.482×10-24 cm3; (16)Surface Tension: 45.049 dyne/cm; (17)Density: 1.191 g/cm3; (18)Flash Point: 153.21 °C; (19)Enthalpy of Vaporization: 54.952 kJ/mol; (20)Boiling Point: 329.721 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES: [O-][N+](=O)c2cc1c(oc(c1)CCCC)cc2;
2. InChI: InChI=1/C12H13NO3/c1-2-3-4-11-8-9-7-10(13(14)15)5-6-12(9)16-11/h5-8H,2-4H2,1H3.