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Benzofuran
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Name

Benzofuran

 EINECS 205-982-6
CAS No. 271-89-6 Density 1.11 g/cm3
PSA 13.14000 LogP 2.43280
Solubility Insoluble in water Melting Point <-18 °C
Formula C8H6O Boiling Point 174 °C at 760 mmHg
Molecular Weight 118.135 Flash Point 56.1 °C
Transport Information UN 1993 3/PG 3 Appearance Colorless to light yellow liquid
Safety 36/37-16 Risk Codes 40-52-10
Molecular Structure Molecular Structure of 271-89-6 (Benzofuran) Hazard Symbols IrritantXi, HarmfulXn
Synonyms

1-Oxidene;1-Oxindene;2,3-Benzofuran;Coumarone;

Article Data 161

Benzofuran Synthetic route

1-(1-propenyl)-2-vinyloxybenzene

271-89-6

1-benzofurane

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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;
496-41-3

Benzofuran-2-carboxylic acid

271-89-6

1-benzofurane

Conditions
ConditionsYield
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
ConditionsYield
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

2,3-dihydro-2-ethoxybenzofuran

271-89-6

1-benzofurane

Conditions
ConditionsYield
With toluene-4-sulfonic acid In benzene for 0.5h; Heating;76%
75-52-5

nitromethane

90-02-8

salicylaldehyde

271-89-6

1-benzofurane

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
at 650℃; under 0.001 - 0.01 Torr;68%

methyl (E)-3-(2-(allyloxy)phenyl)acrylate

271-89-6

1-benzofurane

Conditions
ConditionsYield
at 650℃; under 0.01 Torr; for 0.25h;68%

Benzofuran 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.

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