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CAS No.: | 141645-16-1 |
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Name: | (2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C19H17NO5 |
Molecular Weight: | 339.348 |
Synonyms: | (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone |
EINECS: | 1806241-263-5 |
Density: | 1.302 g/cm3 |
Boiling Point: | 559.472 °C at 760 mmHg |
Flash Point: | 292.158 °C |
Solubility: | 220μg/L at 20℃ |
Appearance: | Pale yellow solid |
PSA: | 96.26000 |
LogP: | 5.14340 |
(2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
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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-dichloroethane | 90.1% |
4-hydroxybenzoyl chloride
2-(n-butyl)-5-nitrobenzofuran
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
With tin(IV) chloride In dichloromethane at 0 - 20℃; for 2.5h; Friedel-Crafts Acylation; | 88% |
1-(4-hydroxy-phenyl)-heptane-1,3-dione 3-[O-(4-nitro-phenyl)-oxime]
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
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% |
4-hydroxy-benzoic acid
2-(n-butyl)-5-nitrobenzofuran
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
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% |
1-(4-hydroxy-phenyl)-heptane-1,3-dione
p-nitrophenoxyamine
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
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; |
1-(4-hydroxyphenyl)heptane-1,3-dione-3-[O-(4-nitrophenyl)oxime]
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
With acetic acid at 115℃; for 3h; Product distribution / selectivity; | 78% |
4-acetoxyiodobenzene
carbon monoxide
2-(hex-1-yn-1-yl)-4-nitrophenyl acetate
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate at 55℃; for 24h; Sealed tube; | 76% |
2-(2-pentanoyloxy-5-nitrophenyl)-1-(4-methoxyphenyl)-ethanone
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
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% |
1-(4-benzyloxyphenyl)-heptane-1,3-dione
p-nitrophenoxyamine
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
With hydrogen bromide; acetic acid at 20℃; for 6h; Product distribution / selectivity; | 59% |
(2-butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone
2-n-butyl-5-nitro-3-(2'-methoxy)-acetophenonebenzofuran
A
2-n-butyl-3-(4-hydroxybenzoyl)-5-nitrobenzofuran
B
2-(n-butyl)-3-(2-hydroxybenzoyl)-5-nitrobenzofuran
Conditions | Yield |
---|---|
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℃; |
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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.