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| CAS No.: | 1214-47-7 |
|---|---|
| Name: | 2'-HYDROXYCHALCONE |
| Molecular Structure: | |
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| Formula: | C15H12O2 |
| Molecular Weight: | 224.259 |
| Synonyms: | Chalcone,2'-hydroxy- (6CI,7CI,8CI);1-(2-Hydroxyphenyl)-3-phenyl-2-propen-1-one;2-(3-Phenyl-2-propenoyl)phenol;2'-Hydroxychalcone;3-Phenyl-1-(2-hydroxyphenyl)-2-propen-1-one;NSC 18939;RVC 556;o-Cinnamoylphenol;o-Hydroxychalcone; |
| EINECS: | 214-928-0 |
| Density: | 1.191 g/cm3 |
| Melting Point: | 86-88 °C(lit.) |
| Boiling Point: | 396.566 °C at 760 mmHg |
| Flash Point: | 169.35 °C |
| Appearance: | luidity powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 3.28830 |
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Specification
The 2'-Hydroxychalcone, with the CAS registry number 1214-47-7, is also known as 3-Phenyl-1-(2-hydroxyphenyl)-2-propen-1-one. It belongs to the product categories of Biochemistry; Building Blocks for Liquid Crystals; Chalcones, etc. (Building Blocks for Liquid Crystals); Flavonoids; Functional Materials. Its EINECS number is 214-928-0. This chemical's molecular formula is C15H12O2 and molecular weight is 224.25. What's more, its systematic name is 1-(2-Hydroxyphenyl)-3-phenyl-2-propen-1-one. Its classification code is Drug / Therapeutic Agent. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. It is used as intermediate of Propafenone.
Physical properties of 2'-Hydroxychalcone are: (1)ACD/LogP: 3.999; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.00; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 640.95; (6)ACD/BCF (pH 7.4): 451.48; (7)ACD/KOC (pH 5.5): 3548.66; (8)ACD/KOC (pH 7.4): 2499.62; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 68.99 cm3; (15)Molar Volume: 188.254 cm3; (16)Polarizability: 27.35×10-24cm3; (17)Surface Tension: 52.19 dyne/cm; (18)Density: 1.191 g/cm3; (19)Flash Point: 169.35 °C; (20)Enthalpy of Vaporization: 67.212 kJ/mol; (21)Boiling Point: 396.566 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 2'-Hydroxychalcone: this chemical can be prepared by 1-(2-hydroxy-phenyl)-ethanone and benzaldehyde at the ambient temperature. This reaction will need reagent KOH and solvents ethanol, H2O with the reaction time of 10 hours. The yield is about 57%.
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Uses of 2'-Hydroxychalcone: it can be used to produce 3-chloro-2-phenyl-chromen-4-one by heating. It will need reagent copper(II) chloride-DMSO with the reaction time of 2 hours. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
This chemical 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 to wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1O)\C=C\c2ccccc2
(2)Std. InChI: InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+
(3)Std. InChIKey: AETKQQBRKSELEL-ZHACJKMWSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | unreported | 620mg/kg (620mg/kg) | Pharmaceutical Chemistry Journal Vol. 20, Pg. 406, 1986. |