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CAS No.: | 52490-15-0 |
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Name: | 2-Butyl-3-(4-hydroxybenzoyl)benzofuran |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C19H18O3 |
Molecular Weight: | 294.35 |
Synonyms: | Ketone,2-butyl-3-benzofuranyl p-hydroxyphenyl (6CI,7CI);L 3372;NSC 85438;(2-butyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone;(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone; |
EINECS: | 257-959-5 |
Density: | 1.183 g/cm3 |
Melting Point: | 119 °C |
Boiling Point: | 490.6 °C at 760 mmHg |
Flash Point: | 250.5 °C |
PSA: | 50.44000 |
LogP: | 4.71200 |
2-n-butyl 3-(4-methoxy benzoyl)-benzofuran
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
aluminium chloride In 1,1-dichloroethane; water | 100% |
With aluminum (III) chloride In chlorobenzene at 80℃; for 2h; Inert atmosphere; | 91.6% |
With aluminum (III) chloride In toluene at 80 - 90℃; Solvent; Temperature; Large scale; | 86.9% |
2-n-butylbenzo[b]furan
4-methoxy-benzoyl chloride
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
With aluminum (III) chloride In dichloromethane at -20 - -15℃; for 10h; Reflux; | 92.8% |
With aluminum (III) chloride In 1,2-dichloro-ethane at -10 - 60℃; for 7h; Temperature; | 92% |
With aluminum (III) chloride In 1,2-dichloro-ethane at -20 - -10℃; for 10h; Reflux; Large scale; | 40.1% |
Multi-step reaction with 2 steps 1: aluminum (III) chloride / 1,2-dichloro-ethane / -20 - -10 °C / Large scale 2: aluminum (III) chloride / toluene / 80 - 90 °C / Large scale View Scheme |
phosgene
2-n-butylbenzo[b]furan
1,1-dichloroethane
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
With sodium hydrogencarbonate; aluminium chloride In water; methoxybenzene | 70% |
4-methoxy-benzoyl chloride
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: carbon disulfide / 0.5 h / Inert atmosphere; Cooling with ice 1.2: 75 h / 0 - 20 °C 2.1: sodium thioethylate / N,N-dimethyl-formamide / 16 h / 110 °C View Scheme | |
Multi-step reaction with 2 steps 1: aluminum (III) chloride / dichloromethane / 24 h / 20 °C / Inert atmosphere 2: aluminum (III) chloride / chlorobenzene / 2 h / 80 °C / Inert atmosphere View Scheme |
2-n-butylbenzo[b]furan
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: carbon disulfide / 0.5 h / Inert atmosphere; Cooling with ice 1.2: 75 h / 0 - 20 °C 2.1: sodium thioethylate / N,N-dimethyl-formamide / 16 h / 110 °C View Scheme | |
Multi-step reaction with 2 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 View Scheme | |
Multi-step reaction with 2 steps 1: aluminum (III) chloride / dichloromethane / 24 h / 20 °C / Inert atmosphere 2: aluminum (III) chloride / chlorobenzene / 2 h / 80 °C / Inert atmosphere View Scheme |
methyl 2-(2-formylphenoxy)hexanoate
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
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Multi-step reaction with 4 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 View Scheme | |
Multi-step reaction with 3 steps 1: sodium hydroxide / water / 20 - 30 °C / Large scale 2: acetic anhydride; sodium acetate / 90 - 100 °C / Large scale 3: aluminum (III) chloride / 1,2-dichloro-ethane / 10 h / -20 - -10 °C / Reflux; Large scale View Scheme | |
Multi-step reaction with 4 steps 1: sodium hydroxide / water / 20 - 30 °C / Large scale 2: acetic anhydride; sodium acetate / 90 - 100 °C / Large scale 3: aluminum (III) chloride / 1,2-dichloro-ethane / -20 - -10 °C / Large scale 4: aluminum (III) chloride / toluene / 80 - 90 °C / Large scale View Scheme | |
Multi-step reaction with 4 steps 1: toluene-4-sulfonic acid / methanol / 4 h / 20 - 30 °C / Large scale 2: sodium hydroxide / toluene; water / 4 h / 35 - 40 °C / Large scale 3: acetic anhydride; sodium acetate / 90 - 100 °C / Large scale 4: aluminum (III) chloride / 1,2-dichloro-ethane / 10 h / -20 - -10 °C / Reflux; Large scale View Scheme | |
Multi-step reaction with 5 steps 1: toluene-4-sulfonic acid / methanol / 4 h / 20 - 30 °C / Large scale 2: sodium hydroxide / toluene; water / 4 h / 35 - 40 °C / Large scale 3: acetic anhydride; sodium acetate / 90 - 100 °C / Large scale 4: aluminum (III) chloride / 1,2-dichloro-ethane / -20 - -10 °C / Large scale 5: aluminum (III) chloride / toluene / 80 - 90 °C / Large scale View Scheme |
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 3 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 View Scheme | |
Multi-step reaction with 3 steps 1: sodium hydroxide / toluene; water / 4 h / 35 - 40 °C / Large scale 2: acetic anhydride; sodium acetate / 90 - 100 °C / Large scale 3: aluminum (III) chloride / 1,2-dichloro-ethane / 10 h / -20 - -10 °C / Reflux; Large scale View Scheme | |
Multi-step reaction with 4 steps 1: sodium hydroxide / toluene; water / 4 h / 35 - 40 °C / Large scale 2: acetic anhydride; sodium acetate / 90 - 100 °C / Large scale 3: aluminum (III) chloride / 1,2-dichloro-ethane / -20 - -10 °C / Large scale 4: aluminum (III) chloride / toluene / 80 - 90 °C / Large scale View Scheme |
2-(2-formyl-phenoxy)-hexanoic acid
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 2 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 View Scheme | |
Multi-step reaction with 2 steps 1: acetic anhydride; sodium acetate / 90 - 100 °C / Large scale 2: aluminum (III) chloride / 1,2-dichloro-ethane / 10 h / -20 - -10 °C / Reflux; Large scale View Scheme | |
Multi-step reaction with 3 steps 1: acetic anhydride; sodium acetate / 90 - 100 °C / Large scale 2: aluminum (III) chloride / 1,2-dichloro-ethane / -20 - -10 °C / Large scale 3: aluminum (III) chloride / toluene / 80 - 90 °C / Large scale View Scheme |
methyl 2-bromohexanoate
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 5 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 View Scheme | |
Multi-step reaction with 2 steps 1.1: caesium carbonate; Aliquat 336 / ethyl acetate / 8 h / 80 °C / Large scale 1.2: 5 h / Reflux; Large scale 2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 10 h / -20 - -10 °C / Reflux; Large scale View Scheme | |
Multi-step reaction with 3 steps 1.1: caesium carbonate; Aliquat 336 / ethyl acetate / 8 h / 80 °C / Large scale 1.2: 5 h / Reflux; Large scale 2.1: aluminum (III) chloride / 1,2-dichloro-ethane / -20 - -10 °C / Large scale 3.1: aluminum (III) chloride / toluene / 80 - 90 °C / Large scale View Scheme |
salicylaldehyde
2-n-Butyl-3-(4-hydroxy-benzoyl)-benzofuran
Conditions | Yield |
---|---|
Multi-step reaction with 5 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 View Scheme | |
Multi-step reaction with 2 steps 1.1: caesium carbonate; Aliquat 336 / ethyl acetate / 8 h / 80 °C / Large scale 1.2: 5 h / Reflux; Large scale 2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 10 h / -20 - -10 °C / Reflux; Large scale View Scheme | |
Multi-step reaction with 3 steps 1.1: caesium carbonate; Aliquat 336 / ethyl acetate / 8 h / 80 °C / Large scale 1.2: 5 h / Reflux; Large scale 2.1: aluminum (III) chloride / 1,2-dichloro-ethane / -20 - -10 °C / Large scale 3.1: aluminum (III) chloride / toluene / 80 - 90 °C / Large scale View Scheme |
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The 2-Butyl-3-(4-hydroxybenzoyl)-benzofuran, with the CAS registry number 52490-15-0 and EINECS registry number 257-959-5, has the systematic name of (2-butyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone. It belongs to the following product categories: Building blocks; Furan & Benzofuran; Aromatics Compounds; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. The molecular formula of this chemical is C19H18O3. What's more, it is always used as Inhibitor of enzyme.
The physical properties of 2-Butyl-3-(4-hydroxybenzoyl)-benzofuran are as following: (1)ACD/LogP: 5.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.37; (4)ACD/LogD (pH 7.4): 5.19; (5)ACD/BCF (pH 5.5): 7074.82; (6)ACD/BCF (pH 7.4): 4722.84; (7)ACD/KOC (pH 5.5): 19789.33; (8)ACD/KOC (pH 7.4): 13210.48; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 86.88 cm3; (15)Molar Volume: 248.7 cm3; (16)Polarizability: 34.44×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.183 g/cm3; (19)Flash Point: 250.5 °C; (20)Enthalpy of Vaporization: 78.59 kJ/mol; (21)Boiling Point: 490.6 °C at 760 mmHg; (22)Vapour Pressure: 3E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1c2ccccc2oc1CCCC)c3ccc(O)cc3
(2)InChI: InChI=1/C19H18O3/c1-2-3-7-17-18(15-6-4-5-8-16(15)22-17)19(21)13-9-11-14(20)12-10-13/h4-6,8-12,20H,2-3,7H2,1H3
(3)InChIKey: ZHGKQUXXASLVQQ-UHFFFAOYAL