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2,6-Difluorophenylacetonitrile

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Name

2,6-Difluorophenylacetonitrile

EINECS 211-504-7
CAS No. 654-01-3 Density 1.234 g/cm3
PSA 23.79000 LogP 2.03088
Solubility N/A Melting Point N/A
Formula C8H5F2N Boiling Point 210.7 ºC at 760 mmHg
Molecular Weight 153.131 Flash Point 53.3 ºC
Transport Information UN 1993 Appearance Clear colorless to slightly yellow liquid
Safety 16-26-27-36/37/39 Risk Codes 10-20/21/22-36/37/38
Molecular Structure Molecular Structure of 654-01-3 (2,6-DIFLUOROPHENYLACETONITRILE) Hazard Symbols ToxicT,HarmfulXn
Synonyms

Acetonitrile,(2,6-difluorophenyl)- (7CI,8CI);(2,6-Difluorophenyl)acetonitrile;2,6-Difluorobenzyl cyanide;2,6-Difluorophenylacetonitrile;3,5-Dichloro-4-fluronitrobenzene;2,6-Difluorobenzeneacetonitrile;2-(2,6-difluorophenyl)acetonitrile;

Article Data 3

2,6-Difluorophenylacetonitrile Specification

The Benzeneacetonitrile,2,6-difluoro-, with the CAS registry number 654-01-3, is also known as 2,6-Difluorobenzyl cyanide. It belongs to the product categories of Aromatic Nitriles; Benzene series; Phenyls & Phenyl-Het; Nitrile; Phenyls & Phenyl-Het; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS number is 211-504-7. This chemical's molecular formula is C8H5F2N and molecular weight is 153.13. What's more, its IUPAC name is called 2-(2,6-difluorophenyl)acetonitrile.

Physical properties of Benzeneacetonitrile,2,6-difluoro-are: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.51; (6)ACD/BCF (pH 7.4): 9.51; (7)ACD/KOC (pH 5.5): 174.56; (8)ACD/KOC (pH 7.4): 174.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 35.7 cm3; (15)Molar Volume: 124 cm3; (16)Surface Tension: 37.2 dyne/cm; (17)Density: 1.234 g/cm3; (18)Flash Point: 53.3 °C; (19)Enthalpy of Vaporization: 44.7 kJ/mol; (20)Boiling Point: 210.7 °C at 760 mmHg; (21)Vapour Pressure: 0.19 mmHg at 25°C.

Uses of Benzeneacetonitrile,2,6-difluoro-: it can be used to produce 2-(2,6-difluoro-phenyl)-acetimidic acid ethyl ester; hydrochloride. It will need reagent hydrogen chloride (gas) with the reaction time 48 hours. The reaction temperature is 0°C. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
It is flammable. Keep away from sources of ignition - No smoking. It is harmful by inhalation, in contact with skin and if swallowed. It is also 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. You should take off immediately all contaminated clothing. Besides you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: C1=CC(=C(C(=C1)F)CC#N)F
(2)InChI: InChI=1S/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
(3)InChIKey: GVAYBGQTAADLJS-UHFFFAOYSA-N

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