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| CAS No.: | 177942-50-6 |
|---|---|
| Name: | 3'-CHLORO-2',6'-DIFLUOROACETOPHENONE |
| Molecular Structure: | |
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| Formula: | C8H5ClF2O |
| Molecular Weight: | 190.577 |
| Synonyms: | 2',6'-Difluoro-3'-chloroacetophenone; |
| Density: | 1.348 g/cm3 |
| Melting Point: | 186-188?°C(lit.) |
| Boiling Point: | 232.3 °C at 760mmHg |
| Flash Point: | 94.3 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 2.82080 |
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Specification
The Ethanone,1-(3-chloro-2,6-difluorophenyl)-, with the CAS registry number 177942-50-6, is also known as 2',6'-Difluoro-3'-chloroacetophenone. This chemical's molecular formula is C8H5ClF2O and molecular weight is 190.57. What's more, its IUPAC name and systematic name are the same which is called 1-(3-Chloro-2,6-difluorophenyl)ethanone.
Physical properties about Ethanone,1-(3-chloro-2,6-difluorophenyl)-: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 15.43; (6)ACD/BCF (pH 7.4): 15.43; (7)ACD/KOC (pH 5.5): 246.76; (8)ACD/KOC (pH 7.4): 246.76; (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: 1.494; (14)Molar Refractivity: 41.16 cm3; (15)Molar Volume: 141.3 cm3; (16)Surface Tension: 34.5 dyne/cm; (17)Density: 1.348 g/cm3; (18)Flash Point: 94.3 °C; (19)Enthalpy of Vaporization: 46.9 kJ/mol; (20)Boiling Point: 232.3 °C at 760 mmHg; (21)Vapour Pressure: 0.0594 mmHg at 25 °C.
Preparation of Ethanone,1-(3-chloro-2,6-difluorophenyl)-: it can be obtained by Acetyl chloride and (3-Chloro-2,6-difluoro-phenyl)-trimethyl-silane. The reaction occurs with reagent AlCl3 and solvent CH2Cl2 at temperature of -78 – -40°C for 1 hour. The yield is 54%.
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When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1c(C(=O)C)c(F)ccc1Cl
(2) InChI: InChI=1/C8H5ClF2O/c1-4(12)7-6(10)3-2-5(9)8(7)11/h2-3H,1H3
(3) InChIKey: GZGJXQFBPXHWRR-UHFFFAOYAB