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Cas Database |
| Name |
Benzarone |
EINECS | 216-026-2 |
| CAS No. | 1477-19-6 | Density | 1.234g/cm3 |
| PSA | 50.44000 | LogP | 3.93180 |
| Solubility | N/A | Melting Point |
124.3° |
| Formula | C17H14 O3 | Boiling Point | 473.6°Cat760mmHg |
| Molecular Weight | 266.296 | Flash Point | 240.2°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intraperitoneal route. An experimental teratogen. Other experimental reproductive effects. A flammable liquid. When heated to decomposition it emits acrid and irritating smoke and fumes. See also KETONES. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Ketone,2-ethyl-3-benzofuranyl p-hydroxyphenyl (6CI,7CI,8CI);2-Ethyl-3-(4-hydroxybenzoyl)benzofuran; 2-Ethyl-3-(p-hydroxybenzoyl)benzofuran;2-Ethyl-3-benzofuranyl p-hydroxyphenyl ketone;2-Ethyl-4'-hydroxy-3-benzoylbenzofuran; Benzaron; Benzarone; Fagivil; Fragivil;Fragivix; L 2179-Labaz; L 2197; NSC 82134 |
Article Data | 10 |
Benzarone Synthetic route
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In chloroform at 80℃; for 0.5h; Temperature; Reagent/catalyst; Large scale; | 95% |
| Stage #1: (2-ethylbenzofuran-3-yl)(4-methoxyphenyl)methanone With sodium thioethylate In N,N-dimethyl-formamide at 125 - 130℃; for 1h; Stage #2: With water; ammonium chloride In N,N-dimethyl-formamide | 90% |
| With sodium thioethylate In N,N-dimethyl-formamide at 125 - 130℃; for 1h; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: benzbromarone With dichloro[1,1′-bis[bis(1,1-dimethylethyl)phosphino]ferrocene-P,P′]palladium; triethylamine In water at 20℃; for 0.0333333h; Stage #2: With 1,1,3,3-Tetramethyldisiloxane for 11.9667h; | 86% |
| Conditions | Yield |
|---|---|
| With lewis acid In chloroform at 10 - 30℃; for 4h; Solvent; Temperature; | 68.2% |
- 3131-63-3
2-ethylbenzofuran
- 1486-50-6
4-(benzyloxy)benzoic acid chloride
A
- 101596-43-4
3-benzyl-2-ethylbenzofuran
B
- 1477-19-6
benzarone
| Conditions | Yield |
|---|---|
| With tin(IV) chloride; benzene |
- 90908-77-3
(4-acetoxy-phenyl)-(2-ethyl-benzofuran-3-yl)-ketone
- 1477-19-6
benzarone
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: tin (IV)-chloride; benzene 2: aq.-ethanolic NaOH-solution View Scheme | |
| Multi-step reaction with 2 steps 1: tin (IV)-chloride; carbon disulfide 2: pyridine hydrochloride View Scheme | |
| Multi-step reaction with 2 steps 1: tin(IV) chloride / carbon disulfide / 5 - 20 °C / Inert atmosphere; Cooling with ice 2: sodium thioethylate / N,N-dimethyl-formamide / 1 h / 125 - 130 °C View Scheme |
- 27914-73-4
4-acetoxybenzoyl chloride
- 1477-19-6
benzarone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: tin (IV)-chloride; benzene 2: aq.-ethanolic NaOH-solution View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: tin (IV)-chloride; carbon disulfide 2: pyridine hydrochloride View Scheme | |
| Multi-step reaction with 2 steps 1: tin(IV) chloride / carbon disulfide / 5 - 20 °C / Inert atmosphere; Cooling with ice 2: sodium thioethylate / N,N-dimethyl-formamide / 1 h / 125 - 130 °C View Scheme | |
| Multi-step reaction with 2 steps 1: polystyrene-supported aluminum trichloride / dichloromethane / 1 h / 5 - 20 °C / Large scale 2: aluminum (III) chloride / chloroform / 0.5 h / 80 °C / Large scale View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: hydrazine / water; diethylene glycol / 120 - 190 °C 1.2: 6 h / 120 - 130 °C 2.1: tin(IV) chloride / carbon disulfide / 5 - 20 °C / Inert atmosphere; Cooling with ice 3.1: sodium thioethylate / N,N-dimethyl-formamide / 1 h / 125 - 130 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: hydrazine / water; diethylene glycol / 120 - 190 °C 1.2: 6 h / 120 - 130 °C 2.1: carbon disulfide / 0.5 h / Inert atmosphere; Cooling with ice 2.2: 6 h / 20 °C / Cooling with ice 3.1: sodium thioethylate / N,N-dimethyl-formamide / 1 h / 125 - 130 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: potassium carbonate / acetone / 6 h / Reflux 2.1: hydrazine / water; diethylene glycol / 120 - 190 °C 2.2: 6 h / 120 - 130 °C 3.1: tin(IV) chloride / carbon disulfide / 5 - 20 °C / Inert atmosphere; Cooling with ice 4.1: sodium thioethylate / N,N-dimethyl-formamide / 1 h / 125 - 130 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: potassium hydroxide / ethanol / 2 h / Reflux 1.2: 2 h / Reflux 1.3: 0.17 h / Reflux 2.1: tin(IV) chloride / chloroform / 20 °C / Cooling with ice 3.1: ethanethiol; sodium hydride / N,N-dimethyl-formamide / 3 h / 110 °C View Scheme |
Benzarone Chemical Properties
Molecular Structure of Benzarone (CAS NO. 1477-19-6):
EINECS: 216-026-2
IUPAC Name: (2-Ethyl-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
Molecular Formula: C17H14O3
Molecular Weight: 266.291260 g/mol
XLogP3: 4.3
H-Bond Donor: 1
H-Bond Acceptor: 3
Canonical SMILES: CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)O
InChI: InChI=1S/C17H14O3/c1-2-14-16(13-5-3-4-6-15(13)20-14)17(19)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3
InChIKey: RFRXIWQYSOIBDI-UHFFFAOYSA-N
Index of Refraction: 1.638
Molar Refractivity: 77.61 cm3
Molar Volume: 215.7 cm3
Surface Tension: 50.9 dyne/cm
Density: 1.234 g/cm3
Flash Point: 240.2 °C
Enthalpy of Vaporization: 76.49 kJ/mol
Boiling Point: 473.6 °C at 760 mmHg
Vapour Pressure: 1.36E-09 mmHg at 25 °C
Water Solubility of Benzarone (CAS NO. 1477-19-6): 17.07 mg/L at 25 °C
Benzarone Toxicity Data With Reference
| 1. | ipr-mus LD50:200 mg/kg | AIPTAK Archives Internationales de Pharmacodynamie et de Therapie, 154 (1965),94. |
Benzarone Consensus Reports
Reported in EPA TSCA Inventory.
Benzarone Safety Profile
Poison by intraperitoneal route. An experimental teratogen. Other experimental reproductive effects. A flammable liquid. When heated to decomposition it emits acrid and irritating smoke and fumes. See also KETONES.
Benzarone Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Benzarone Specification
Benzarone with cas registry number of 1477-19-6 is also known as 2-Ethyl-3-(4-hydroxybenzoyl)benzofuran ; 2-Ethyl-3-(p-hydroxybenzoyl)benzofuran ; 2-Ethyl-3-benzofuranyl p-hydroxyphenyl ketone ; 2-Ethyl-3-(4'-hydroxybenzoyl)benzofuran ; 2-Ethyl-4'-hydroxy-3-benzoylbenzofuran ; 5-18-02-00334 (Beilstein Handbook Reference) ; Benzarona ; Benzarona [INN-Spanish] ; Benzarone [INN:DCF] ; Benzarone ; Benzaronum ; Benzaronum [INN-Latin] ; Benzofuran, (2-ethyl-3-(4'-hydroxybenzoyl)) ; Ethyl-2 (hydroxy-4 benzoyl)-3 benzofuranne ; Ethyl-2 (hydroxy-4 benzoyl)-3 benzofuranne [French] ; Fragivix ; L 2197 ; L 2197-Labaz ; Methanone, (2-ethyl-3-benzofuranyl)(4-hydroxyphenyl)- ; NSC 82134 ; UNII-23ZW4BG89C ; Vasoc ; Venagil ; Ketone, 2-ethyl-3-benzofuranyl p-hydroxyphenyl .
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