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| CAS No.: | 33533-99-2 |
|---|---|
| Name: | 6-CHLOROCHROMONE |
| Molecular Structure: | |
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|
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| Formula: | C9H5ClO2 |
| Molecular Weight: | 180.59 |
| Synonyms: | Chromone,6-chloro- (6CI,8CI);6-Chloro-4H-4-chromenone;6-Chlorochromone; |
| Density: | 1.399 g/cm3 |
| Melting Point: | 136-138 |
| Boiling Point: | 290.9 °C at 760 mmHg |
| Flash Point: | 133.8 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 30.21000 |
| LogP: | 2.44640 |
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Specification
The 4H-1-Benzopyran-4-one,6-chloro-, with the CAS registry number 33533-99-2, is also known as 6-Chlorochromone. This chemical's molecular formula is C9H5ClO2 and molecular weight is 180.59. What's more, its systematic name is 6-chloro-4H-chromen-4-one.
Physical properties of 4H-1-Benzopyran-4-one,6-chloro- are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/BCF (pH 5.5): 18.56; (5)ACD/KOC (pH 5.5): 281.64; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 26.3 ?2; (10)Index of Refraction: 1.608; (11)Molar Refractivity: 44.66 cm3; (12)Molar Volume: 129 cm3; (13)Polarizability: 17.7×10-24cm3; (14)Surface Tension: 49.7 dyne/cm; (15)Density: 1.399 g/cm3; (16)Flash Point: 133.8 °C; (17)Enthalpy of Vaporization: 53.02 kJ/mol; (18)Boiling Point: 290.9 °C at 760 mmHg; (19)Vapour Pressure: 0.00202 mmHg at 25°C.
Preparation: this chemical can be prepared by 6-chloro-chroman-4-one by heating. This reaction will need reagent thallium(III) p-tosylate and solvent acetonitrile with the reaction time of 1 hour. The yield is about 94%.
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Uses of 4H-1-Benzopyran-4-one,6-chloro-: it can be used to produce (5-chloro-2-hydroxy-phenyl)-pyrazolo[1,5-a]pyridin-3-yl-methanone at the ambient temperature. It will need reagent K2CO3 and solvent dimethylformamide with the reaction time of 4 days. The yield is about 32.9%.
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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. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc1O/C=C\C(=O)c1c2
(2)InChI: InChI=1S/C9H5ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
(3)InChIKey: VFZQATFTQAZCMO-UHFFFAOYSA-N