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Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)-

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Name

Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)-

EINECS N/A
CAS No. 119584-74-6 Density 1.37 g/cm3
PSA 33.02000 LogP 2.63848
Solubility N/A Melting Point 88 °C
Formula C9H5F4NO Boiling Point 232 °C at 760mmHg
Molecular Weight 219.138 Flash Point 94.1 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 119584-74-6 (2-FLUORO-6-(2,2,2-TRIFLUOROETHOXY)BENZONITRILE) Hazard Symbols ToxicT
Synonyms

2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile;

Article Data 3

Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)- Specification

The Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)- is an organic compound with the formula C9H5F4NO. The IUPAC name of this chemical is 2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile. Its CAS registry number is 119584-74-6. In addition, the molecular weight is 219.14.

Physical properties about Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)- are: (1)ACD/LogP: 2.73; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 70.42; (6)ACD/BCF (pH 7.4): 70.42; (7)ACD/KOC (pH 5.5): 731.48; (8)ACD/KOC (pH 7.4): 731.48; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 42.79 cm3; (15)Molar Volume: 159.8 cm3; (16)Polarizability: 16.96×10-24 cm3; (17)Surface Tension: 32.8 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 94.1 °C; (20)Enthalpy of Vaporization: 46.87 kJ/mol; (21)Boiling Point: 232 °C at 760 mmHg; (22)Vapour Pressure: 0.0604 mmHg at 25 °C.

Preparation of Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)-: this chemical can be prepared by 2,2,2-trifluoro-ethanol with 2,6-difluorobenzonitrile. This reaction needs reagent Cs2CO3 and solvent N,N-dimethyl-acetamide at ambient temperature for 24 hours. The yield is 80 % . The reaction equation is as followed:

Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)- can be prepared by 2,2,2-trifluoro-ethanol with 2,6-difluorobenzonitrile.

Uses of Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)-: it can be used to produce other chemicals. For example, it is used to produce 4-amino-5-(2,2,2-trifluoroethoxy)quinazoline with acetic acid and formamidine salt. The reaction occurs with solvent N,N-dimethyl-acetamide at 150 ℃ for 8 hours. The yield is 60 %. The reaction equation is as followed:

Benzonitrile,2-fluoro-6-(2,2,2-trifluoroethoxy)- can be used to produce 4-amino-5-(2,2,2-trifluoroethoxy)quinazoline with acetic acid and formamidine salt.

When you are dealing with this chemical, you should be very careful. This chemical is toxic and may cause damage to health at low levels. It is harmful by inhalation, in contact with skin and if swallowed. Besides, it is irritating to eyes, respiratory system and skin. What’s more, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You also should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)COc1cccc(F)c1C#N
(2) InChI: InChI=1/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2
(3) InChIKey: KPUXDDKZMLVAEI-UHFFFAOYAM 

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