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(2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone
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Name

(2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone

 EINECS 1806241-263-5
CAS No. 141645-16-1 Density 1.302 g/cm3
PSA 96.26000 LogP 5.14340
Solubility 220μg/L at 20℃ Melting Point N/A
Formula C19H17NO5 Boiling Point 559.472 °C at 760 mmHg
Molecular Weight 339.348 Flash Point 292.158 °C
Transport Information N/A Appearance Pale yellow solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 141645-16-1 ((2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone) Hazard Symbols N/A
Synonyms

(2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone

Article Data 20

(2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone Synthetic route

141627-42-1

(2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone

141645-16-1

2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions
ConditionsYield
Stage #1: (2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone With aluminum (III) chloride In chlorobenzene at 85℃; for 4h;
Stage #2: With water In chlorobenzene at 35 - 60℃;		92%
Stage #1: (2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone With aluminum (III) chloride In chlorobenzene at 75℃; for 2h;
Stage #2: With water In chlorobenzene at 5 - 65℃; for 0.5h;		92%
In aluminium chloride; ice-water; 1,1-dichloroethane90.1%
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
ConditionsYield
With tin(IV) chloride In dichloromethane at 0 - 20℃; for 2.5h; Friedel-Crafts Acylation;88%
1253293-38-7

1-(4-hydroxy-phenyl)-heptane-1,3-dione 3-[O-(4-nitro-phenyl)-oxime]

141645-16-1

2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions
ConditionsYield
With formic acid; trifluoroacetic acid at 45℃; for 5h; Product distribution / selectivity; Inert atmosphere;87%
With formic acid; trifluoroacetic acid at 45℃; for 5h; Product distribution / selectivity; Inert atmosphere;87%
With formic acid; trifluoroacetic acid at 45℃; for 5h; Product distribution / selectivity; Inert atmosphere;87%
With acetic acid at 115℃; for 3h; Product distribution / selectivity; Industry scale;78%
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
ConditionsYield
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%
1137261-89-2

1-(4-hydroxy-phenyl)-heptane-1,3-dione

33543-55-4

p-nitrophenoxyamine

141645-16-1

2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions
ConditionsYield
With acetic acid at 70 - 100℃; for 25h; Product distribution / selectivity;80%
In acetic acid at 70 - 100℃; for 25h; Product distribution / selectivity;80%
With acetic acid at 70 - 100℃; for 17h; Product distribution / selectivity;80%
With hydrogen bromide; acetic acid at 20℃; for 1h;
1137261-95-0

1-(4-hydroxyphenyl)heptane-1,3-dione-3-[O-(4-nitrophenyl)oxime]

141645-16-1

2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions
ConditionsYield
With acetic acid at 115℃; for 3h; Product distribution / selectivity;78%
33527-94-5

4-acetoxyiodobenzene

201230-82-2

carbon monoxide

1636167-45-7

2-(hex-1-yn-1-yl)-4-nitrophenyl acetate

141645-16-1

2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate at 55℃; for 24h; Sealed tube;76%
1256921-45-5

2-(2-pentanoyloxy-5-nitrophenyl)-1-(4-methoxyphenyl)-ethanone

141645-16-1

2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions
ConditionsYield
Stage #1: 2-(2-pentanoyloxy-5-nitrophenyl)-1-(4-methoxyphenyl)-ethanone With tributyl-amine In xylene for 8h; Molecular sieve; Reflux;
Stage #2: With hydrogenchloride; tributyl-amine at 200℃; for 4h;
Stage #3: With water In tert-butyl methyl ether at 20℃;		65%
1137261-88-1

1-(4-benzyloxyphenyl)-heptane-1,3-dione

33543-55-4

p-nitrophenoxyamine

141645-16-1

2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

Conditions
ConditionsYield
With hydrogen bromide; acetic acid at 20℃; for 6h; Product distribution / selectivity;59%
141627-42-1

(2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone

856758-04-8

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

A

141645-16-1

2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran

B

856758-05-9

2-(n-butyl)-3-(2-hydroxybenzoyl)-5-nitrobenzofuran

Conditions
ConditionsYield
Stage #1: (2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone; 2-n-butyl-5-nitro-3-(2'-methoxy)-acetophenonebenzofuran; aluminum (III) chloride In chlorobenzene at 60℃; for 7h;
Stage #2: With water In chlorobenzene at 60℃;

(2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone Specification

The systematic name of this chemical is (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone. With the CAS registry number 141645-16-1, it is also named as methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)-. And this chemical is pale yellow solid which is used as intermediate of dronedarone hydrochloride. In addition, (2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone must be sealed in the container.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 4385; (6)ACD/BCF (pH 7.4): 2232; (7)ACD/KOC (pH 5.5): 14027; (8)ACD/KOC (pH 7.4): 7140; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.636; (13)Molar Refractivity: 93.43 cm3; (14)Molar Volume: 260.561 cm3; (15)Polarizability: 37.039×10-24 cm3; (16)Surface Tension: 55.562 dyne/cm; (17)Density: 1.302 g/cm3; (18)Flash Point: 292.158 °C; (19)Enthalpy of Vaporization: 87.318 kJ/mol; (20)Boiling Point: 559.472 °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)c3cc1c(oc(c1C(=O)c2ccc(O)cc2)CCCC)cc3;
2. InChI: InChI=1/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3.

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