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| CAS No.: | 2688-48-4 |
|---|---|
| Name: | HOMOGENTISIC ACID GAMMA-LACTONE |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C8H6O3 |
| Molecular Weight: | 150.134 |
| Synonyms: | Aceticacid, (2,5-dihydroxyphenyl)-, g-lactone (6CI,7CI);2,5-Dihydroxyphenylacetic acid lactone;2,5-Dihydroxyphenylacetic acid g-lactone;5-Hydroxy-2(3H)-benzofuranone;5-Hydroxy-2-coumaranone;5-Hydroxy-3H-benzofuran-2-one;Homogentisic acid lactone;Homogentisic lactone;NSC 61996;5-hydroxy-1-benzofuran-2(3H)-one;2,5-Dihydroxyphenylacetic g-lactone;5-Hydroxy-2-coumaranone; |
| EINECS: | 220-252-7 |
| Density: | 1.436 g/cm3 |
| Melting Point: | 192-194 °C |
| Boiling Point: | 351 °C at 760 mmHg |
| Flash Point: | 167.7 °C |
| Appearance: | beige fine crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 46.53000 |
| LogP: | 0.85370 |
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Specification
The 2(3H)-Benzofuranone,5-hydroxy-, with the CAS registry number 2688-48-4 and EINECS registry number 220-252-7, has the systematic name of 5-hydroxy-1-benzofuran-2(3H)-one. It is a kind of beige fine crystalline powder, and belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives. And the molecular formula of the chemical is C8H6O3.
The characteristics of 2(3H)-Benzofuranone,5-hydroxy- are as followings: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.48; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.36; (6)ACD/BCF (pH 7.4): 1.34; (7)ACD/KOC (pH 5.5): 43.41; (8)ACD/KOC (pH 7.4): 42.86; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 37.43 cm3; (15)Molar Volume: 104.4 cm3; (16)Polarizability: 14.83×10-24cm3; (17)Surface Tension: 61.9 dyne/cm; (18)Density: 1.436 g/cm3; (19)Flash Point: 167.7 °C; (20)Enthalpy of Vaporization: 61.92 kJ/mol; (21)Boiling Point: 351 °C at 760 mmHg; (22)Vapour Pressure: 2.08E-05 mmHg at 25°C.
Uses of 2(3H)-Benzofuranone,5-hydroxy-: It can react with pyridine-4-carbaldehyde to produce 5-hydroxy-3-pyridin-4-ylmethylene-3H-benzofuran-2-one. This reaction will need reagent ethanol. The reaction time is 6 hours with temperature of 20°C, and the yield is about 46%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2Oc1ccc(O)cc1C2
(2)InChI: InChI=1/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2
(3)InChIKey: POUITAHNNRJWMA-UHFFFAOYAS