- 4H-1-Benzopyran-4-one
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- 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5-hydroxy-
- 4H-1-Benzopyran-4-one,2-(3,4-dimethoxyphenyl)-
- 4H-1-Benzopyran-4-one,2-(3,4-dimethoxyphenyl)-7-methoxy-
- 4H-1-Benzopyran-4-one,2-(4-aminophenyl)-6-hydroxy-
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Cas Database |
| Name |
4H-1-Benzopyran-4-one |
EINECS | 207-737-9 |
| CAS No. | 491-38-3 | Density | 1.248 g/cm3 |
| PSA | 30.21000 | LogP | 1.79300 |
| Solubility | N/A | Melting Point |
55-60 °C(lit.) |
| Formula | C9H6O2 | Boiling Point | 238.525 °C at 760 mmHg |
| Molecular Weight | 146.145 | Flash Point | 106.496 °C |
| Transport Information | N/A | Appearance | White to slightly yellow crystalline powder |
| Safety | 36/37/39-26 | Risk Codes | 22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Chromone(6CI,7CI,8CI);2,3-Benzo-4-pyrone;4H-Chromen-4-one;Benzo-g-pyrone; |
Article Data | 122 |
4H-1-Benzopyran-4-one Specification
The CAS register number of 4H-1-Benzopyran-4-one is 491-38-3. It also can be called as 2,3-Benzo-4-pyrone and the IUPAC name about this chemical is chromen-4-one. The molecular formula about this chemical is C9H6O2 and the molecular weight is 146.14. It belongs to the following product categories which include Boronic ester; Chromone; Organoborons and so on.
Physical properties about 4H-1-Benzopyran-4-one are: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): 1.38; (3)ACD/LogD (pH 7.4): 1.38; (4)ACD/BCF (pH 5.5): 6.589; (5)ACD/BCF (pH 7.4): 6.589; (6)ACD/KOC (pH 5.5): 134.19; (7)ACD/KOC (pH 7.4): 134.19; (8)#H bond acceptors: 2; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.595; (11)Molar Refractivity: 39.767 cm3; (12)Molar Volume: 117.097 cm3; (13)Polarizability: 15.765x10-24cm3; (14)Surface Tension: 46.411 dyne/cm; (15)Density: 1.248 g/cm3; (16)Flash Point: 106.496 °C; (17)Enthalpy of Vaporization: 47.538 kJ/mol; (18)Boiling Point: 238.525 °C at 760 mmHg; (19)Vapour Pressure: 0.042 mmHg at 25 °C.
Preparation: this chemical can be prepared by chroman-4-one. This reaction will need reagent of o-iodoxybenzoic acid and solvent of fluorobenzene, dimethylsulfoxide. The reaction time is 48 hours with reaction temperature of 80 °C. The yield is about 68%.
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Uses of 4H-1-Benzopyran-4-one: it can be used to produce chromene-4-thione. This reaction will need reagent of Lawesson's reagent and solvent of toluene. This reaction needs heating. The yield is about 98%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It may cause damage to health. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, avoid contact with oxide. If you store and use this chemical according the rule, it will not be decomposed.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)c(=O)cco2
(2)InChI: InChI=1/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
(3)InChIKey: OTAFHZMPRISVEM-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
(5)Std. InChIKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 91mg/kg (91mg/kg) | BEHAVIORAL: ANTICONVULSANT | Progress in Medical Chemistry. Vol. 9, Pg. 65, 1973. |
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