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2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran
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Name

2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran

 EINECS 217-773-7
CAS No. 1951-26-4 Density 1.864 g/cm3
PSA 50.44000 LogP 5.92120
Solubility N/A Melting Point 142-144 °C
Formula C19H16I2O3 Boiling Point 536.773 °C at 760 mmHg
Molecular Weight 546.143 Flash Point 278.43 °C
Transport Information N/A Appearance Off-White Solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1951-26-4 (2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran) Hazard Symbols N/A
Synonyms

Ketone,2-butyl-3-benzofuranyl 4-hydroxy-3,5-diiodophenyl (7CI,8CI);L 3373;NSC 85437;S 1086;(2-Butyl-1-benzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)methanone;2-Butyl-3-(4-hydroxy3,5-diiodobenyl)-benzofuran;Methanone, (2-butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)-;(2-Butylbenzofuran-3-yl) (4-hydroxy-3,5-diiodophenyl) ketone;

Article Data 8

2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran Synthetic route

52490-15-0

2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Stage #1: 2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran With iodine; potassium carbonate In methanol; water at 40 - 65℃;
Stage #2: With hydrogenchloride; sodium sulfite In methanol; water at 20 - 30℃; for 2h; pH=1 - 2; pH-value;		98.8%
With iodine; sodium hydroxide In methanol at 0 - 20℃; for 3h;72%
With iodine; iodic acid In acetic acid
With hydrogenchloride; sodium hydroxide; iodine In methanol0.914 g (47%)
With iodine; potassium carbonate In ethanol for 2h; Reflux;14.61 g
52490-15-0

2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran

A

2-n-butyl-3-(3-iodo-4-hydroxybenzoyl)-benzofuran

B

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
With potassium hydroxide; sodium hypochlorite; sodium iodide In methanol at -5℃; for 4h;A 25%
B 11%
4265-27-4

2-n-butylbenzo[b]furan

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: aluminum (III) chloride / dichloromethane / 10 h / -20 - -15 °C / Reflux
2.1: potassium carbonate; iodine / methanol; water / 40 - 65 °C
2.2: 2 h / 20 - 30 °C / pH 1 - 2
View Scheme
Multi-step reaction with 3 steps
1.1: aluminum (III) chloride / dichloromethane / 1 h / 0 - 5 °C
1.2: 2 h / 5 - 25 °C
2.1: aluminum (III) chloride / toluene / 6 h / Reflux
3.1: iodine; potassium carbonate / ethanol / 2 h / Reflux
View Scheme
138320-26-0

methyl 2-(2-formylphenoxy)hexanoate

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: toluene-4-sulfonic acid / methanol / 3 h / 20 - 30 °C
1.2: 1 h
2.1: sodium hydroxide / toluene; water / 4 h / 35 - 40 °C
3.1: triethylamine; p-toluenesulfonyl chloride / toluene / 2 h / 70 - 80 °C
3.2: 2 h / 70 - 75 °C
4.1: aluminum (III) chloride / dichloromethane / 10 h / -20 - -15 °C / Reflux
5.1: potassium carbonate; iodine / methanol; water / 40 - 65 °C
5.2: 2 h / 20 - 30 °C / pH 1 - 2
View Scheme

C16H24O5

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: sodium hydroxide / toluene; water / 4 h / 35 - 40 °C
2.1: triethylamine; p-toluenesulfonyl chloride / toluene / 2 h / 70 - 80 °C
2.2: 2 h / 70 - 75 °C
3.1: aluminum (III) chloride / dichloromethane / 10 h / -20 - -15 °C / Reflux
4.1: potassium carbonate; iodine / methanol; water / 40 - 65 °C
4.2: 2 h / 20 - 30 °C / pH 1 - 2
View Scheme
138320-27-1

2-(2-formyl-phenoxy)-hexanoic acid

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: triethylamine; p-toluenesulfonyl chloride / toluene / 2 h / 70 - 80 °C
1.2: 2 h / 70 - 75 °C
2.1: aluminum (III) chloride / dichloromethane / 10 h / -20 - -15 °C / Reflux
3.1: potassium carbonate; iodine / methanol; water / 40 - 65 °C
3.2: 2 h / 20 - 30 °C / pH 1 - 2
View Scheme
5445-19-2

methyl 2-bromohexanoate

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: potassium carbonate / N,N-dimethyl-formamide; toluene / 0.5 h / 60 - 70 °C
1.2: 2 h / 80 - 100 °C
2.1: toluene-4-sulfonic acid / methanol / 3 h / 20 - 30 °C
2.2: 1 h
3.1: sodium hydroxide / toluene; water / 4 h / 35 - 40 °C
4.1: triethylamine; p-toluenesulfonyl chloride / toluene / 2 h / 70 - 80 °C
4.2: 2 h / 70 - 75 °C
5.1: aluminum (III) chloride / dichloromethane / 10 h / -20 - -15 °C / Reflux
6.1: potassium carbonate; iodine / methanol; water / 40 - 65 °C
6.2: 2 h / 20 - 30 °C / pH 1 - 2
View Scheme
90-02-8

salicylaldehyde

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: potassium carbonate / N,N-dimethyl-formamide; toluene / 0.5 h / 60 - 70 °C
1.2: 2 h / 80 - 100 °C
2.1: toluene-4-sulfonic acid / methanol / 3 h / 20 - 30 °C
2.2: 1 h
3.1: sodium hydroxide / toluene; water / 4 h / 35 - 40 °C
4.1: triethylamine; p-toluenesulfonyl chloride / toluene / 2 h / 70 - 80 °C
4.2: 2 h / 70 - 75 °C
5.1: aluminum (III) chloride / dichloromethane / 10 h / -20 - -15 °C / Reflux
6.1: potassium carbonate; iodine / methanol; water / 40 - 65 °C
6.2: 2 h / 20 - 30 °C / pH 1 - 2
View Scheme
83790-87-8

2-n-butyl 3-(4-methoxy benzoyl)-benzofuran

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: boron tribromide / dichloromethane
2: sodium hydroxide; iodine / methanol / 3 h / 0 - 20 °C
View Scheme
Multi-step reaction with 2 steps
1: aluminum (III) chloride / toluene / 6 h / Reflux
2: iodine; potassium carbonate / ethanol / 2 h / Reflux
View Scheme
1137261-90-5

1-(4-methoxyphenyl)-1,3-heptanedione

1951-26-4

2-n-butyl-3-(3',5'-diiodo-4'-hydroxybenzoyl)benzofuran

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: N-Bromosuccinimide; aluminum (III) chloride / nitromethane / 6 h / 80 °C
2: boron tribromide / dichloromethane
3: sodium hydroxide; iodine / methanol / 3 h / 0 - 20 °C
View Scheme

2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran Specification

The 2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran, with the CAS registry number 1951-26-4, is also known as Methanone, (2-butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)-. It belongs to the product categories of Building Blocks; Furan & Benzofuran; Heterocyclic Compounds; Heterocycles; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 217-773-7. This chemical's molecular formula is C19H16I2O3 and molecular weight is 546.14. What's more, its systematic name is (2-Butyl-1-benzofuran-3-yl)(4-hydroxy-3,5-diiodophenyl)methanone. This chemical is used as intermediates of amiodarone hydrochloride and amiodarone.

Physical properties of 2-Butyl-3-(3,5-Diiodo-4-hydroxy benzoyl) benzofuran are: (1)ACD/LogP: 5.795; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.05; (4)ACD/LogD (pH 7.4): 3.33; (5)ACD/BCF (pH 5.5): 2691.95; (6)ACD/BCF (pH 7.4): 51.61; (7)ACD/KOC (pH 5.5): 6099.68; (8)ACD/KOC (pH 7.4): 116.94; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 50.44 Å2; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 112.698 cm3; (15)Molar Volume: 292.865 cm3; (16)Polarizability: 44.677×10-24cm3; (17)Surface Tension: 57.69 dyne/cm; (18)Density: 1.865 g/cm3; (19)Flash Point: 278.43 °C; (20)Enthalpy of Vaporization: 84.406 kJ/mol; (21)Boiling Point: 536.773 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(cc(I)c1O)C(=O)c2c3ccccc3oc2CCCC
(2)Std. InChI: InChI=1S/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3
(3)Std. InChIKey: PNFMEGSMKIHDFZ-UHFFFAOYSA-N 

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