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| CAS No.: | 939-19-5 |
|---|---|
| Name: | 3-HYDROXYCOUMARIN |
| Article Data: | 22 |
| Molecular Structure: | |
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|
|
| Formula: | C9H6O3 |
| Molecular Weight: | 162.145 |
| Synonyms: | 3-Hydroxy-2H-1-benzopyran-2-one;Coumarin, 3-hydroxy-;3-Hydroxy-2-benzopyrone; |
| EINECS: | 213-355-3 |
| Density: | 1.446 g/cm3 |
| Melting Point: | 153-157 °C(lit.) |
| Boiling Point: | 369.9 °C at 760 mmHg |
| Flash Point: | 174.7 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 22-24/25-36-26 |
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Specification
The CAS register number of 3-Hydroxycoumarin is 939-19-5. It also can be called as 2H-1-Benzopyran-2-one,3-hydroxy- and the IUPAC name about this chemical is 3-hydroxychromen-2-one. The molecular formula about this chemical is C9H6O3 and the molecular weight is 162.14. It belongs to the following product categories which include Coumarins; Fused Ring Systems; Building Blocks; Heterocyclic Building Blocks and so on.
Physical properties about 3-Hydroxycoumarin are: (1)ACD/LogP: 1.60; (2)ACD/LogD (pH 5.5): 1.6; (3)ACD/LogD (pH 7.4): 1.54; (4)ACD/BCF (pH 5.5): 9.64; (5)ACD/BCF (pH 7.4): 8.44; (6)ACD/KOC (pH 5.5): 176.16; (7)ACD/KOC (pH 7.4): 154.2; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.659; (13)Molar Refractivity: 41.35 cm3; (14)Molar Volume: 112 cm3; (15)Polarizability: 16.39x10-24cm3; (16)Surface Tension: 65.5 dyne/cm; (17)Enthalpy of Vaporization: 65.06 kJ/mol; (18)Boiling Point: 369.9 °C at 760 mmHg; (19)Vapour Pressure: 4E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-(2-hydroxy-benzylideneamino)-chromen-2-one at heating. This reaction will need reagent 1N hydrochloric acid. The reaction time is 2 hour(s). The yield is about 67%.
Uses of 3-Hydroxycoumarin: it can be used to produce 2-hydroxy-benzaldehyde at temperature of 24.9 ℃. This reaction will need solvent methylcyclohexane with irradiation. The yield is about 35%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed, it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, and also you need remeber 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.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Oc1ccccc1\C=C2\O
(2)InChI: InChI=1/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
(3)InChIKey: MJKVTPMWOKAVMS-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
(5)Std. InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 1800mg/kg (1800mg/kg) | Medicina et Pharmacologia Experimentalis. Vol. 17, Pg. 497, 1967. |