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2-Fluoro-3-(trifluoromethyl)benzonitrile

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Name

2-Fluoro-3-(trifluoromethyl)benzonitrile

EINECS N/A
CAS No. 146070-35-1 Density 1.37g/cm3
PSA 23.79000 LogP 2.71618
Solubility N/A Melting Point 66-69 °C
Formula C8H3F4N Boiling Point 196 °C at 760 mmHg
Molecular Weight 189.112 Flash Point 88.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-45 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 146070-35-1 (2-Fluoro-3-(trifluoromethyl)benzonitrile) Hazard Symbols HarmfulXn,IrritantXi,ToxicT
Synonyms

2-Fluoro-3-(trifluoromethyl)benzonitrile;2-Fluor-3-(trifluormethyl)benzolcarbonitril;

 

2-Fluoro-3-(trifluoromethyl)benzonitrile Specification

The Benzonitrile,2-fluoro-3-(trifluoromethyl)- with the CAS number 146070-35-1 is also called 2-Fluor-3-(trifluormethyl)benzolcarbonitril. Both the systematic name and IUPAC name are 2-fluoro-3-(trifluoromethyl)benzonitrile. Its molecular formula is C8H3F4N. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Benzonitrile,2-fluoro-3-(trifluoromethyl)- are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.49; (6)ACD/BCF (pH 7.4): 41.49; (7)ACD/KOC (pH 5.5): 500.86; (8)ACD/KOC (pH 7.4): 500.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 36.42 cm3; (15)Molar Volume: 137.1 cm3; (16)Polarizability: 14.43×10-24cm3; (17)Surface Tension: 30.4 dyne/cm; (18)Enthalpy of Vaporization: 43.21 kJ/mol; (19)Vapour Pressure: 0.409 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C#N)c1F
(2)InChI: InChI=1/C8H3F4N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H
(3)InChIKey: NMWOWGXPPBIZNH-UHFFFAOYAX

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