CAS No.654-01-3,2,6-DIFLUOROPHENYLACETONITRILE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	654-01-3
Name:	2,6-DIFLUOROPHENYLACETONITRILE
Article Data:	3
Cas Database

Formula:	C₈H₅F₂N
Molecular Weight:	153.131
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;
EINECS:	211-504-7
Density:	1.234 g/cm³
Boiling Point:	210.7 ºC at 760 mmHg
Flash Point:	53.3 ºC
Appearance:	Clear colorless to slightly yellow liquid
Hazard Symbols:	T,Xn
Risk Codes:	10-20/21/22-36/37/38
Safety:	16-26-27-36/37/39
Transport Information:	UN 1993
PSA:	23.79000
LogP:	2.03088

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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