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Cas Database |
| Name |
2-Coumaranone |
EINECS | 209-052-0 |
| CAS No. | 553-86-6 | Density | 1.264 g/cm3 |
| PSA | 26.30000 | LogP | 1.14810 |
| Solubility | N/A | Melting Point |
49-51 °C(lit.) |
| Formula | C8H6O2 | Boiling Point | 249 °C at 760 mmHg |
| Molecular Weight | 134.134 | Flash Point | 96.9 °C |
| Transport Information | N/A | Appearance | white to light yellow crystalline powder |
| Safety | 24/25-36-26 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Aceticacid, (o-hydroxyphenyl)-, g-lactone (6CI,7CI);2,3-Dihydrobenzofuran-2-one;2-Benzofuranone;2(3H)-Benzofuranone;2-Coumarone;3H-Benzofuran-2-one;Benzeneacetic acid,2-hydroxy-, g-lactone;Benzo[b]furan-2(3H)-one;Cumaranone;Isophthalide;NSC 227414;o-Hydroxyphenylacetic acid g-lactone;a-Coumaranone; |
Article Data | 82 |
2-Coumaranone Synthetic route
| Conditions | Yield |
|---|---|
| With pyrophosphoryl chloride at 35℃; for 0.333333h; | 100% |
| With toluene-4-sulfonic acid In toluene for 4h; Heating; | 100% |
| With sulfuric acid In water; toluene at 100℃; for 6h; Reagent/catalyst; Temperature; | 98% |
- 553-86-6
benzofuran-2(3H)-one
| Conditions | Yield |
|---|---|
| With tin(IV) oxide at 140℃; for 5h; Inert atmosphere; | 98% |
- 553-86-6
benzofuran-2(3H)-one
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In toluene for 1h; Heating; | 97% |
- 553-86-6
benzofuran-2(3H)-one
| Conditions | Yield |
|---|---|
| With Oxone In water; acetone at 20℃; for 0.0333333h; Cooling with ice; | 97% |
| With Oxone; water In acetone at 20℃; for 0.0833333h; | 9% |
| With oxone In water; acetone for 2h; | 14 mg |
- 553-86-6
benzofuran-2(3H)-one
| Conditions | Yield |
|---|---|
| With magnesium oxide at 120℃; for 2h; Temperature; Reagent/catalyst; | 97% |
- 553-86-6
benzofuran-2(3H)-one
| Conditions | Yield |
|---|---|
| With alumina molecular sieve at 90℃; for 4h; Reagent/catalyst; Temperature; Inert atmosphere; | 96% |
- 182962-47-6
N,N-diethyl-2-(2-hydroxy)phenyl acetamide
- 553-86-6
benzofuran-2(3H)-one
| Conditions | Yield |
|---|---|
| With hydrogenchloride In toluene for 40h; Heating; | 94% |
| With hydrogenchloride In water; benzene for 40h; Reagent/catalyst; Reflux; |
- 1104637-65-1
2-benzofuranylboronic acid mida ester
- 553-86-6
benzofuran-2(3H)-one
| Conditions | Yield |
|---|---|
| Stage #1: 2-benzofuranylboronic acid mida ester With potassium hydrogen bifluoride In methanol; water at 70℃; for 2h; Stage #2: With Oxone In methanol; water at 18℃; for 0.166667h; | 89% |
| Multi-step reaction with 2 steps 1: methanol; water / 4 h / 70 °C 2: oxone / water; acetone / 2 h View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: allyl phenyl ether With water; ozone at 15℃; Stage #2: In water at 60℃; | 85% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); acetic anhydride; tris-(o-tolyl)phosphine In toluene at 30 - 100℃; for 3.5h; Catalytic behavior; Reagent/catalyst; Temperature; Inert atmosphere; | 84% |
2-Coumaranone Specification
The IUPAC name of 2-Coumaranone is 3H-1-benzofuran-2-one. With the CAS registry number 553-86-6, it is also named as 2,3-Dihydrobenzofuran-2-one. The product's categories are Benzofurans; Building Blocks; Heterocyclic Building Blocks. It is white to light yellow crystalline powder which should be stored at the normal temperature.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.76; (6)ACD/BCF (pH 7.4): 5.76; (7)ACD/KOC (pH 5.5): 121.94; (8)ACD/KOC (pH 7.4): 121.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 35.55 cm3; (14)Molar Volume: 106 cm3; (15)Polarizability: 14.09×10-24 cm3; (16)Surface Tension: 47.1 dyne/cm; (17)Enthalpy of Vaporization: 48.62 kJ/mol; (18)Vapour Pressure: 0.0235 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 134.036779; (21)MonoIsotopic Mass: 134.036779; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 10; (24)Complexity: 153.
Preparation of 2-Coumaranone: It can be obtained by (2-hydroxy-phenyl)-acetic acid. This reaction needs reagent P2O3Cl4 at temperature of 35 °C. The reaction time is 20 min. The yield is 100 %.
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Uses of 2-Coumaranone: It can be used as flavoring agent. And it reacts with iodomethane to get 3,3-dimethyl-3H-benzofuran-2-one. This reaction needs reagent K2CO3 and solvent dimethylformamide. The yield is 44 %.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed, so people should avoid contact with skin and eyes. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C2Oc1ccccc1C2
2. InChI:InChI=1/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
3 .InChIKey:ACZGCWSMSTYWDQ-UHFFFAOYAI
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