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| CAS No.: | 2040-05-3 |
|---|---|
| Name: | 2',6'-Dichloroacetophenone |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C8H6Cl2O |
| Molecular Weight: | 189.041 |
| Synonyms: | 1-(2,6-dichlorophenyl)ethanone;1-(2,6-Dichlorophenyl)ethan-1-one;2,6-Dichloroacetophenone; |
| EINECS: | 218-035-7 |
| Density: | 1.304 g/cm3 |
| Melting Point: | 37-41 °C(lit.) |
| Boiling Point: | 208 °C at 760 mmHg |
| Flash Point: | 82.2 °C |
| Solubility: | Insoluble in water. |
| Appearance: | crystal |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 3.19600 |
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Specification
The 2',6'-Dichloroacetophenone is an organic compound with the formula C8H6Cl2O. The IUPAC name of this chemical is 1-(2,6-dichlorophenyl)ethanone. With the CAS registry number 2040-05-3 and EINECS 218-035-7, it is also named as Ethanone, 1-(2,6-dichlorophenyl)-. The product's categories are Aromatic Acetophenones & Derivatives (substituted); C7 to C8; Carbonyl Compounds; Ketones. It is crystal which is 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: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.08; (6)ACD/BCF (pH 7.4): 49.08; (7)ACD/KOC (pH 5.5): 564.86; (8)ACD/KOC (pH 7.4): 564.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 46.07 cm3; (15)Molar Volume: 144.8 cm3; (16)Polarizability: 18.26×10-24 cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Density: 1.304 g/cm3; (19)Flash Point: 82.2 °C; (20)Enthalpy of Vaporization: 44.42 kJ/mol; (21)Boiling Point: 208 °C at 760 mmHg; (22)Vapour Pressure: 0.219 mmHg at 25°C.
Preparation of 2',6'-Dichloroacetophenone: It is used as intermediate of medicine and pesticide. It also can be obtained by acetyl chloride and 1,3-Dichlor-2-trimethylsilylbenzol. This reaction needs reagent AlCl3 and solvent CH2Cl2 at temperature of -40 °C. The reaction time is 2 hours. The yield is 94%.
Uses of 2',6'-Dichloroacetophenone: It can react with benzaldehyde to get 1-(2,6-dichloro-phenyl)-3-phenyl-propenone. This reaction needs reagent NaOH and solvent ethanol at ambient temperature. The reaction time is 24 hours. The yield is 82%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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(c1c(Cl)cccc1Cl)C
2. InChI:InChI=1/C8H6Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
3. InChIKey:HYBDSXBLGCQKRE-UHFFFAOYAG