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| CAS No.: | 486-35-1 |
|---|---|
| Name: | 7,8-Dihydroxycoumarin |
| Molecular Structure: | |
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| Formula: | C9H6O4 |
| Molecular Weight: | 178.144 |
| Synonyms: | Daphnetin;2H-1-Benzopyran-2-one, 7,8-dihydroxy- (9CI);7,8-dihydroxy-coumarin;Daphnetol;5-18-03-00211 (Beilstein Handbook Reference);7,8-Dihydroxy-2H-1-benzopyran-2-one;2H-1-Benzopyran-2-one,7,8-dihydroxy-;7,8-dihydroxychromen-2-one; |
| EINECS: | 207-632-8 |
| Density: | 1.563 g/cm3 |
| Melting Point: | 265-268 °C (dec.) |
| Boiling Point: | 430.4 °C at 760 mmHg |
| Flash Point: | 184.5 °C |
| Appearance: | solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 25-36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 70.67000 |
| LogP: | 1.20420 |
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| Conditions | Yield |
|---|---|
| With ytterbium(III) trifluoromethanesulfonate hydrate at 80℃; for 0.0333333h; Reagent/catalyst; Microwave irradiation; | 98% |
| With sulfuric acid at 120℃; for 1h; | 70% |
| With sulfuric acid at 120℃; for 0.5h; | 59% |
| With sulfuric acid at 124 - 126℃; for 0.833333h; | 53.4% |
| With sulfuric acid at 125℃; for 0.833333h; |
- 104819-86-5
7,8-dibenzyloxycoumarin
- 486-35-1
daphnetin
| Conditions | Yield |
|---|---|
| With aluminum tri-bromide In nitrobenzene for 0.0833333h; | 80% |
| Conditions | Yield |
|---|---|
| With sulfuric acid | 65% |
| With sulfuric acid at 120 - 130℃; for 1h; | 61% |
| Stage #1: malic acid With sulfuric acid at 20℃; for 0.166667h; Stage #2: 2-hydroxyresorcinol at 20 - 120℃; for 2h; | 40% |
- 2144-08-3
2,3,4-trihydroxybenzylaldehyde
- 1099-45-2
ethyl (triphenylphosphoranylidene)acetate
- 486-35-1
daphnetin
| Conditions | Yield |
|---|---|
| for 0.25h; Inert atmosphere; Reflux; | 65% |
| for 4h; Reflux; Inert atmosphere; | 65% |
| Conditions | Yield |
|---|---|
| With 2-iodoxybenzoic acid In dimethyl sulfoxide at 25℃; for 2h; Time; regioselective reaction; | 59% |
| Conditions | Yield |
|---|---|
| With sulfuric acid | 20% |
| Conditions | Yield |
|---|---|
| With pyridine; sodium hydroxide; dihydrogen peroxide |
- 19484-74-3
7,8-Dihydroxy-2-oxo-2H-1-benzopyran-3-carboxylic acid
- 486-35-1
daphnetin
| Conditions | Yield |
|---|---|
| With sodium hydrogensulfite anschliessend mit Schwefelsaeure erhitzen; |
| Conditions | Yield |
|---|---|
| With hydrogen iodide In acetic acid for 2h; Heating; | 20 mg |
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
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Specification
The IUPAC name of 7,8-Dihydroxycoumarin is 7,8-dihydroxychromen-2-one. With the CAS registry number 486-35-1, it is also named as Daphnetin. The product's categories are Pharmaceutical Raw Materials; Coumarins. It is solid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 2.22; (6)ACD/BCF (pH 7.4): 1.09; (7)ACD/KOC (pH 5.5): 61.44; (8)ACD/KOC (pH 7.4): 30.11; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 43.52 cm3; (15)Molar Volume: 113.9 cm3; (16)Polarizability: 17.25×10-24cm3; (17)Surface Tension: 75.6 dyne/cm; (18)Enthalpy of Vaporization: 71.23 kJ/mol; (19)Vapour Pressure: 5.18E-08 mmHg at 25°C.
Preparation of 7,8-Dihydroxycoumarin: this chemical can be obtained by 7,8-dibenzyloxycoumarin. This reaction will need reagent AlBr3 and solvent nitrobenzene. The reaction time is 5 min. The yield is about 80%.
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Uses of 7,8-Dihydroxycoumarin: it is used to produce 7,8-dibenzyloxycoumarin. This reaction will need reagent K2CO3 and solvent nitrobenzene at the temperature of 60°C. The reaction time is 13 hour (s) and the yield is about 92%.
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When you are using this chemical, please be cautious about it as the following:
It is not only toxic if swallowed, but also irritating to eyes, respiratory system and skin. So people shouold not breathe dust and avoid contact with skin and eyes. 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=C/2Oc1c(O)c(O)ccc1\C=C\2
2. InChI: InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
3. InChIKey: ATEFPOUAMCWAQS-UHFFFAOYAC
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 429mg/kg (429mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 22, Pg. 87, 1987. | |
| mouse | LD50 | intravenous | 375mg/kg (375mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 22, Pg. 87, 1987. | |
| mouse | LD50 | oral | 5370mg/kg (5370mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 22, Pg. 87, 1987. |