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| CAS No.: | 13670-99-0 |
|---|---|
| Name: | 1-(2,6-Difluorophenyl)ethan-1-one |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C8H6F2O |
| Molecular Weight: | 156.132 |
| Synonyms: | 2,6-Difluoroacetophenone;Acetophenone,2',6'-difluoro- (8CI);1-(2,6-Difluorophenyl)ethanone; |
| EINECS: | 237-151-9 |
| Density: | 1.206 g/cm3 |
| Boiling Point: | 178.6 °C at 760 mmHg |
| Flash Point: | 65 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | Clear colourless to light yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 17.07000 |
| LogP: | 2.16740 |
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Specification
The Ethanone,1-(2,6-difluorophenyl)- is an organic compound with the formula C8H6F2O. The IUPAC name of this chemical is 1-(2,6-difluorophenyl)ethanone. With the CAS registry number 13670-99-0, it is also named as 2,6-Difluoroacetophenone. The product's categories are Aromatic Acetophenones & Derivatives (substituted); Ketone; Fluorobenzene; Miscellaneous; Adehydes, Acetals & Ketones; Fluorine Compounds; C7 to C8; Carbonyl Compounds; Ketones. Besides, it is clear colourless to light yellow liquid, which should be stored in a closed cool and well-ventilated place.
Physical properties about Ethanone,1-(2,6-difluorophenyl)- are: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): 0.96; (4)ACD/BCF (pH 5.5): 3.17; (5)ACD/BCF (pH 7.4): 3.17; (6)ACD/KOC (pH 5.5): 79.49; (7)ACD/KOC (pH 7.4): 79.49; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.472; (12)Molar Refractivity: 36.26 cm3; (13)Molar Volume: 129.3 cm3; (14)Polarizability: 14.37×10-24cm3; (15)Surface Tension: 31.5 dyne/cm; (16)Density: 1.206 g/cm3; (17)Flash Point: 65 °C; (18)Enthalpy of Vaporization: 41.48 kJ/mol; (19)Boiling Point: 178.6 °C at 760 mmHg; (20)Vapour Pressure: 0.983 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,6-difluorobenzonitrile and methyllithium. This reaction will need reagent diethyl ether. The reaction time is 2.5 hours with reaction temperature of -78 °C. The yield is about 78%.
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Uses of Ethanone,1-(2,6-difluorophenyl)-: it can be used to produce 1-(2,6-difluoro-phenyl)-3-pyridin-2-yl-propenone by heating. The reaction time is 25 min. The yield is about 35%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1c(F)cccc1F)C
(2)InChI: InChI=1/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
(3)InChIKey: VGIIILXIQLXVLC-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
(5)Std. InChIKey: VGIIILXIQLXVLC-UHFFFAOYSA-N