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| CAS No.: | 271-89-6 |
|---|---|
| Name: | Benzofuran |
| Article Data: | 161 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H6O |
| Molecular Weight: | 118.135 |
| Synonyms: | 1-Oxidene;1-Oxindene;2,3-Benzofuran;Coumarone; |
| EINECS: | 205-982-6 |
| Density: | 1.11 g/cm3 |
| Melting Point: | <-18 °C |
| Boiling Point: | 174 °C at 760 mmHg |
| Flash Point: | 56.1 °C |
| Solubility: | Insoluble in water |
| Appearance: | Colorless to light yellow liquid |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 40-52-10 |
| Safety: | 36/37-16 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 13.14000 |
| LogP: | 2.43280 |
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 271-89-6
1-benzofurane
| Conditions | Yield |
|---|---|
| With Grubbs catalyst first generation In dichloromethane at 20℃; for 8h; | 100% |
- 54008-77-4
2-bromo-1-benzofuran
- 271-89-6
1-benzofurane
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at 25℃; for 0.7h; Inert atmosphere; | 89% |
- 32438-31-6
(2,2-diethoxy-ethoxy)-benzene
- 271-89-6
1-benzofurane
| Conditions | Yield |
|---|---|
| With polyphosphoric acid In 1,2-dichloro-ethane for 4h; Reflux; | 83.9% |
| With tin-exchanged H-b zeolite (Sn-b) for 0.5h; Reagent/catalyst; Time; Reflux; | 78% |
| With oxalic acid | |
| With polyphosphoric acid In toluene for 12h; Reflux; | |
| With polyphosphoric acid In toluene for 12h; Reflux; |
| Conditions | Yield |
|---|---|
| With 1,10-Phenanthroline; copper hydroxide In 1-methyl-pyrrolidin-2-one at 190℃; for 4h; Inert atmosphere; Green chemistry; | 82% |
| at 140℃; for 4h; Ionic liquid; | 71% |
| With [Au(1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene)(O2CAd)] In toluene at 120℃; for 16h; | 67% |
- 496-16-2
2,3-Dihydrobenzofuran
- 558-37-2
tert-butylethylene
A
- 271-89-6
1-benzofurane
B
- 75-83-2
2,2-Dimethylbutane
| Conditions | Yield |
|---|---|
| With (PSCOP)IrHCl; sodium t-butanolate In para-xylene at 120℃; for 12h; Inert atmosphere; Schlenk technique; Glovebox; Sealed tube; | A 80% B n/a |
- 271-89-6
1-benzofurane
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In benzene for 0.5h; Heating; | 76% |
| Conditions | Yield |
|---|---|
| at 75 - 80℃; for 4h; Temperature; Reagent/catalyst; | 74.5% |
| With sodium hydrogen sulfite; silica gel at 75 - 80℃; for 4h; Temperature; | 74.5% |
- 96853-36-0
β-(2-hydroxyphenyl)nitroethane
- 271-89-6
1-benzofurane
| Conditions | Yield |
|---|---|
| Stage #1: β-(2-hydroxyphenyl)nitroethane With sodium hydroxide at 20℃; for 0.5h; Nef reaction; Stage #2: With sulfuric acid at 0 - 20℃; Nef Reaction; | 74% |
| Stage #1: β-(2-hydroxyphenyl)nitroethane With sodium hydroxide In water at 20℃; for 0.25h; Stage #2: With sulfuric acid at 0℃; for 0.5h; | 68% |
- 152842-85-8
(E)-3-(2-Allyloxy-phenyl)-acrylic acid methyl ester
- 271-89-6
1-benzofurane
| Conditions | Yield |
|---|---|
| at 650℃; under 0.001 - 0.01 Torr; | 68% |
- 271-89-6
1-benzofurane
| Conditions | Yield |
|---|---|
| at 650℃; under 0.01 Torr; for 0.25h; | 68% |
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Specification
The 2,3-Benzofuran is an organic compound with the formula C8H6O. The IUPAC name of this chemical is 1-benzofuran. With the CAS registry number 271-89-6, it is also named as Coumarone. The product's category is Furan & Benzofuran. Besides, it is colorless to light yellow liquid, which is used in the manufacture of synthetic resin. It is the fragrance intermediates, which is used for flavoring soap or washing powder.
Physical properties about 2,3-Benzofuran are: (1)ACD/LogP: 2.67; (2)ACD/LogD (pH 5.5): 2.67; (3)ACD/LogD (pH 7.4): 2.67; (4)ACD/BCF (pH 5.5): 62.98; (5)ACD/BCF (pH 7.4): 62.98; (6)ACD/KOC (pH 5.5): 675.27; (7)ACD/KOC (pH 7.4): 675.27; (8)#H bond acceptors: 1; (9)Polar Surface Area: 13.14 Å2; (10)Index of Refraction: 1.6; (11)Molar Refractivity: 36.39 cm3; (12)Molar Volume: 106.3 cm3; (13)Polarizability: 14.42×10-24cm3; (14)Surface Tension: 38.6 dyne/cm; (15)Density: 1.11 g/cm3; (16)Flash Point: 56.1 °C; (17)Enthalpy of Vaporization: 39.35 kJ/mol; (18)Boiling Point: 174 °C at 760 mmHg; (19)Vapour Pressure: 1.65 mmHg at 25°C.
Preparation: this chemical can be prepared by (2-formyl-phenoxy)-acetic acid. This reaction will need reagent sodium acηte, acetic acid anhydride and acetic acid.
Uses of 2,3-Benzofuran: it can be used to produce 2,3-dihydro-benzofuran. It will need reagent alcoholic potash.
When you are using this chemical, please be cautious about it as the following:
It is flammable and harmful to aquatic organisms. Please keep away from sources of ignition - No smoking. Besides, this chemical has limited evidence of a carcinogenic effect. When you are using it, wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: o2c1ccccc1cc2
(2)InChI: InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
(3)InChIKey: IANQTJSKSUMEQM-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
(5)Std. InChIKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 12, Pg. 383, 1977. |