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2',6'-Difluoroacetophenone

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Name

2',6'-Difluoroacetophenone

EINECS 237-151-9
CAS No. 13670-99-0 Density 1.206 g/cm3
PSA 17.07000 LogP 2.16740
Solubility Slightly soluble in water. Melting Point N/A
Formula C8H6F2O Boiling Point 178.6 °C at 760 mmHg
Molecular Weight 156.132 Flash Point 65 °C
Transport Information N/A Appearance Clear colourless to light yellow liquid
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 13670-99-0 (1-(2,6-Difluorophenyl)ethan-1-one) Hazard Symbols IrritantXi
Synonyms

2,6-Difluoroacetophenone;Acetophenone,2',6'-difluoro- (8CI);1-(2,6-Difluorophenyl)ethanone;

Article Data 15

2',6'-Difluoroacetophenone 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%.

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%.

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

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