2-Butyl-5-nitrobenzofuran supplier

Name
2-Butyl-5-nitrobenzofuran
EINECS 603-723-5
CAS No. 133238-87-6
Article Data12
CAS DataBase
Density 1.191 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₃NO₃
Boiling Point 329.721 °C at 760 mmHg
Molecular Weight 219.24
Flash Point 153.21 °C
Transport Information
Appearance Pale yellow to yellow liquid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms benzofuran, 2-butyl-5-nitro-;
PSA 58.96000
LogP 4.20680

Synthetic route

: 772-33-8
Koshlands reagent I

: 638-29-9
n-valeryl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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-butyl-5-nitro-2,3-dihydrobenzofuran-3-ol

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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

: 1068753-61-6
2-(hex-2-en-1-yl)-4-nitrophenol

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
With sodium carbonate; p-benzoquinone; bis(benzonitrile)palladium(II) dichloride In 1,4-dioxane at 80℃; for 3h;	50%

: 335153-21-4
2-(2-formyl-4-nitrophenoxy)hexanoic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
With sodium acetate; acetic anhydride; acetic acid for 3h; Heating;

: 5445-19-2
methyl 2-bromohexanoate

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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

: 97-51-8
5-Nitrosalicylaldehyde

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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

: 847869-79-8
methyl 2-(2-formyl-4-nitrophenoxy)butanoate

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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

: 847869-80-1
methyl 2-(2-formyl-4-nitrophenoxy)pentanoate

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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

: 335153-23-6
methyl 2-(2-formyl-4-nitrophenoxy)hexanoate

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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

: 100-02-7
4-nitro-phenol

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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

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

: 2-butyl-5-nitrobenzofuran-3(2H)-one

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol / 0.5 h / 0 - 5 °C 2: hydrogenchloride / methanol; water / 5 h / 90 - 95 °C View Scheme

: 956-75-2
p-nitrophenyl hexanoate

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: aluminum (III) chloride / nitrobenzene / 5 h / 140 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetone / 2 h / 25 - 30 °C 3: bromine / dichloromethane / 1 h / 25 - 30 °C 4: aluminum (III) chloride / dichloromethane / 15 - 20 °C 5: triethylamine / dichloromethane / 2 h / 25 - 30 °C 6: sodium tetrahydroborate / methanol / 0.5 h / 0 - 5 °C 7: hydrogenchloride / methanol; water / 5 h / 90 - 95 °C View Scheme

Yield

Multi-step reaction with 7 steps
1: aluminum (III) chloride / nitrobenzene / 5 h / 140 °C
2: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetone / 2 h / 25 - 30 °C
3: bromine / dichloromethane / 1 h / 25 - 30 °C
4: aluminum (III) chloride / dichloromethane / 15 - 20 °C
5: triethylamine / dichloromethane / 2 h / 25 - 30 °C
6: sodium tetrahydroborate / methanol / 0.5 h / 0 - 5 °C
7: hydrogenchloride / methanol; water / 5 h / 90 - 95 °C
View Scheme

: 1393093-65-6
1-(2-hydroxy-5-nitrophenyl)hexan-1-one

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetone / 2 h / 25 - 30 °C 2: bromine / dichloromethane / 1 h / 25 - 30 °C 3: aluminum (III) chloride / dichloromethane / 15 - 20 °C 4: triethylamine / dichloromethane / 2 h / 25 - 30 °C 5: sodium tetrahydroborate / methanol / 0.5 h / 0 - 5 °C 6: hydrogenchloride / methanol; water / 5 h / 90 - 95 °C View Scheme

: 1393093-66-7
1-(2-methoxy-5-nitrophenyl)hexan-1-one

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: bromine / dichloromethane / 1 h / 25 - 30 °C 2: aluminum (III) chloride / dichloromethane / 15 - 20 °C 3: triethylamine / dichloromethane / 2 h / 25 - 30 °C 4: sodium tetrahydroborate / methanol / 0.5 h / 0 - 5 °C 5: hydrogenchloride / methanol; water / 5 h / 90 - 95 °C View Scheme

: 1393093-67-8
2-bromo-1-(2-methoxy-5-nitrophenyl)hexan-1-one

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: aluminum (III) chloride / dichloromethane / 15 - 20 °C 2: triethylamine / dichloromethane / 2 h / 25 - 30 °C 3: sodium tetrahydroborate / methanol / 0.5 h / 0 - 5 °C 4: hydrogenchloride / methanol; water / 5 h / 90 - 95 °C View Scheme

: 1393093-68-9
2-bromo-1-(2-hydroxy-5-nitrophenyl)hexan-1-one

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 2 h / 25 - 30 °C 2: sodium tetrahydroborate / methanol / 0.5 h / 0 - 5 °C 3: hydrogenchloride / methanol; water / 5 h / 90 - 95 °C View Scheme

: 142-61-0
Hexanoyl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

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

Yield

: 2973-19-5
2-hydroxy-5-nitrobenzyl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1,2-dichloro-ethane / 65 - 75 °C / Large scale 2: sodium hydrogencarbonate / 1,2-dichloro-ethane / 55 - 60 °C / Large scale View Scheme

: 70726-17-9
(2-hydroxy-5-nitrobenzyl)triphenylphosphine chloride

: 638-29-9
n-valeryl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
With sodium hydrogencarbonate In 1,2-dichloro-ethane at 55 - 60℃; Large scale;

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 141645-51-4
5-amino 2-n-butyl benzofuran

Conditions

Conditions	Yield
With ammonium formate; platinum(IV) oxide In ethanol at 20℃; under 18751.9 Torr;	99.2%
With ammonium formate; 5%-palladium/activated carbon In ethanol at 50℃; for 5h;
In ethanol

: 4-[3-(di-n-butylamino)-propoxy]-benzoic acid chloride hydrochloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 437651-47-3
2-butyl-3-(4-[3(dibutylamino)propoxy]benzoyl)-5-nitro-benzofuran hydrochloride

Conditions

Conditions	Yield
Stage #1: 4-[3-(di-n-butylamino)-propoxy]-benzoic acid chloride hydrochloride; 2-(n-butyl)-5-nitrobenzofuran In water at 0 - 22℃; for 1.5h; Stage #2: With iron(III) chloride at 20 - 22℃; for 1.5h;	98%
With iron(III) chloride In water at 0 - 22℃;	95%

: 100-07-2
4-methoxy-benzoyl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 141627-42-1
(2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone

Conditions

Conditions	Yield
Stage #1: 4-methoxy-benzoyl chloride; 2-(n-butyl)-5-nitrobenzofuran; aluminum (III) chloride In chlorobenzene at 25℃; for 2h; Reflux; Stage #2: With water In chlorobenzene Product distribution / selectivity;	90%
With aluminum (III) chloride In dichloromethane at 25℃; for 4h;	88%
With tin(IV) chloride In ice-water; 1,1-dichloroethane	83.5%

: 28141-24-4
4-hydroxybenzoyl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 141645-16-1
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
With tin(IV) chloride In dichloromethane at 0 - 20℃; for 2.5h; Friedel-Crafts Acylation;	88%

: 103-82-2
phenylacetic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-butyl-5-nitro-benzofuranyl phenyl ketone

Conditions

Conditions	Yield
Stage #1: phenylacetic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 4h; Stage #2: With ethanol In chlorobenzene at 0℃;	86.8%

: 802294-64-0
propionic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-butyl-5-nitro-benzofuranyl ethyl ketone

Conditions

Conditions	Yield
Stage #1: propionic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 5h; Stage #2: With ethanol In chlorobenzene at 0℃;	84.3%

: 79-31-2
isobutyric Acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-butyl-5-nitro-benzofuranyl isobutyryl ketone

Conditions

Conditions	Yield
Stage #1: isobutyric Acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 2h; Stage #2: With ethanol In chlorobenzene at 0℃;	84%

: 579-75-9
2-Methoxybenzoic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 856758-04-8
2-n-butyl-5-nitro-3-(2'-methoxy)-acetophenonebenzofuran

Conditions

Conditions	Yield
Stage #1: 2-Methoxybenzoic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 22h; Stage #2: With ethanol In chlorobenzene at 0℃;	83.7%

: 99-94-5
p-Toluic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-butyl-5-nitro-3-(4'-methyl)acetophenonebenzofuran

Conditions

Conditions	Yield
Stage #1: p-Toluic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 5h; Stage #2: With ethanol In chlorobenzene at 0℃;	83.4%

: 99-96-7
4-hydroxy-benzoic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 141645-16-1
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Stage #1: 4-hydroxy-benzoic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 3.45 - 5h; Stage #2: With ethanol In chlorobenzene at 0 - 30℃; for 0.45 - 0.5h; Product distribution / selectivity;	81.6%
Stage #1: 4-hydroxy-benzoic acid; 2-(n-butyl)-5-nitrobenzofuran With dimethylsilicon dichloride; iron(II) chloride In chlorobenzene at 23 - 50℃; for 5h; Stage #2: With ethanol In chlorobenzene at 20℃; Product distribution / selectivity;	76%
Stage #1: 4-hydroxy-benzoic acid; 2-(n-butyl)-5-nitrobenzofuran With tetrachlorosilane; iron(III) chloride In chlorobenzene at 23 - 50℃; for 5h; Stage #2: With ethanol In chlorobenzene at 20℃; Product distribution / selectivity;	75%
Stage #1: 4-hydroxy-benzoic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; bismuth(lll) trifluoromethanesulfonate In chlorobenzene at 23 - 60℃; for 15h; Stage #2: With ethanol In chlorobenzene at 20℃; Product distribution / selectivity;	10%
With trichlorophosphate; zinc(II) chloride at 23 - 60℃; for 15h; Product distribution / selectivity;	1%

: 65-85-0
benzoic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-butyl-3-(benzoyl)-5-nitrobenzofuran

Conditions

Conditions	Yield
Stage #1: benzoic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 4h; Stage #2: With ethanol In chlorobenzene at 0℃;	81.3%

: 5720-07-0
4-methoxyphenylboronic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: N-(2-butylbenzofuran-5-yl)-4-methoxybenzenesulfonamide

Conditions

Conditions	Yield
With sodium metabisulfite; lithium phosphate; choline chloride In N,N-dimethyl-formamide at 130℃; for 10h; Inert atmosphere;	78%
With sodium metabisulfite; lithium phosphate; choline chloride; water In N,N-dimethyl-formamide at 130℃; for 10h; Schlenk technique; Inert atmosphere;	78%

: 64-19-7
acetic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-butyl-5-nitro-benzofuranyl methyl ketone

Conditions

Conditions	Yield
Stage #1: acetic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 5h; Stage #2: With ethanol In chlorobenzene at 0℃;	77.1%

: 124-38-9
carbon dioxide

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: N-(2-butylbenzofuran-5-yl)formamide

Conditions

Conditions	Yield
With 1,1,3,3-Tetramethyldisiloxane; iron; potassium iodide In N,N-dimethyl-formamide at 135℃; for 28h; Schlenk technique; Sealed tube;	75%

: 100-09-4
4-methoxybenzoic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 141627-42-1
(2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone

Conditions

Conditions	Yield
Stage #1: 4-methoxybenzoic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 4h; Stage #2: With ethanol In chlorobenzene at 0℃;	72.7%

: 32316-92-0
naphthalene-2-boronic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: N-(2-butylbenzofuran-5-yl)naphthalene-2-sulfonamide

Conditions

Conditions	Yield
With sodium metabisulfite; lithium phosphate; choline chloride In N,N-dimethyl-formamide at 130℃; for 10h; Inert atmosphere;	72%
With sodium metabisulfite; lithium phosphate; choline chloride; water In N,N-dimethyl-formamide at 130℃; for 10h; Schlenk technique; Inert atmosphere;	72%

: 74-11-3
para-chlorobenzoic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-butyl-5-nitro-3-(4'-chloro)acetophenonebenzofuran

Conditions

Conditions	Yield
Stage #1: para-chlorobenzoic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 120h; Stage #2: With ethanol In chlorobenzene at 0℃;	71.7%

: 201230-82-2
carbon monoxide

: 5720-05-8
4-methylphenylboronic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: N-(2-butylbenzofuran-5-yl)-4-methylbenzamide

Conditions

Conditions	Yield
With chloro-trimethyl-silane; nickel; triphenylphosphine; sodium iodide In N,N-dimethyl acetamide at 135℃; for 16h; Schlenk technique; Sealed tube;	69%

...Expand

: 60-29-7
diethyl ether

: 98-68-0
4-methoxy-phenyl-sulphonyl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-Butyl 3-(4-hydroxy benzenesulfonyl) 5-nitro benzofuran

Conditions

Conditions	Yield
With hydrogenchloride; sodium hydroxide; aluminium chloride; sodium sulfate In 1,1-dichloroethane; water	68%

...Expand

: 586-38-9
3-Methoxybenzoic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-butyl-5-nitro-3-(3'-methoxy)acetophenonebenzofuran

Conditions

Conditions	Yield
Stage #1: 3-Methoxybenzoic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 5h; Stage #2: With ethanol In chlorobenzene at 0℃;	57.6%

: 3-tert-butyl-4-[3-(di-n-butylamino)propoxy]benzoyl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-butyl-3-[3-tert-butyl-4-[3-(di-n-butylamino)propoxy]benzoyl]-5-nitrobenzofuran

Conditions

Conditions	Yield
With aluminum (III) chloride In dichloromethane at 0 - 20℃; for 17h;	54%

: 141645-43-4
4-(3-chloro propionamido)benzoyl chloride

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 141645-45-6
3-[4-(3-chloro propionamido)benzoyl] 2-n-butyl 5-nitro benzofuran

Conditions

Conditions	Yield
With hydrogenchloride; aluminium chloride In calcium chloride; 1,2-dichloro-ethane; toluene	53%

: 455-24-3
4-trifluoromethylbenzoic acid

: 133238-87-6
2-(n-butyl)-5-nitrobenzofuran

: 2-n-butyl-5-nitro-3-(4'-trifluoromethyl)acetophenonebenzofuran

Conditions

Conditions	Yield
Stage #1: 4-trifluoromethylbenzoic acid; 2-(n-butyl)-5-nitrobenzofuran With Methyltrichlorosilane; iron(III) chloride In chlorobenzene at 20 - 40℃; for 24h; Stage #2: With ethanol In chlorobenzene at 0℃;	34.5%

2-Butyl-5-nitrobenzofuran Specification

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^-24cm³; (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.

Product Name

2-Butyl-5-nitrobenzofuran

Synthetic route

2-Butyl-5-nitrobenzofuran Specification

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