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Benzeneacetonitrile,2-cyano-a-(4-fluorophenyl)-

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Name

Benzeneacetonitrile,2-cyano-a-(4-fluorophenyl)-

EINECS N/A
CAS No. 116617-31-3 Density 1.23 g/cm3
PSA 47.58000 LogP 3.35286
Solubility N/A Melting Point 87-89 °C
Formula C15H9FN2 Boiling Point 395.5 °C at 760 mmHg
Molecular Weight 236.248 Flash Point 193 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 116617-31-3 (2-[CYANO(4-FLUOROPHENYL)METHYL]BENZENECARBONITRILE) Hazard Symbols IrritantXi
Synonyms

2-Cyano-4'-fluorobenzhydrylcyanide;2-[Cyano(4-fluorophenyl)methyl]benzonitrile;

Article Data 4

Benzeneacetonitrile,2-cyano-a-(4-fluorophenyl)- Specification

The CAS registry number of Benzeneacetonitrile,2-cyano-a-(4-fluorophenyl)- is 116617-31-3. The IUPAC name is 2-[cyano-(4-fluorophenyl)methyl]benzonitrile. In addition, the molecular formula is C15H9FN2 and the molecular weight is 236.24. It is irritating and it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 2.79; (2)ACD/LogD (pH 5.5): 2.79; (3)ACD/LogD (pH 7.4): 2.79; (4)ACD/BCF (pH 5.5): 77.25; (5)ACD/BCF (pH 7.4): 77.25; (6)ACD/KOC (pH 5.5): 781.6; (7)ACD/KOC (pH 7.4): 781.6; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 47.58 Å2; (11)Index of Refraction: 1.595; (12)Molar Refractivity: 65.32 cm3; (13)Molar Volume: 192 cm3; (14)Polarizability: 25.89 ×10-24cm3; (15)Surface Tension: 53.7 dyne/cm; (16)Density: 1.23 g/cm3; (17)Flash Point: 193 °C; (18)Enthalpy of Vaporization: 64.56 kJ/mol; (19)Boiling Point: 395.5 °C at 760 mmHg; (20)Vapour Pressure: 1.84E-06 mmHg at 25°C.

Preparation of Benzeneacetonitrile,2-cyano-a-(4-fluorophenyl)-: it can be prepared by 2-chloro-benzonitrile and (4-fluoro-phenyl)-acetonitrile. This reaction will need reagent potassium tert-butoxide and solvent dimethylformamide. The reaction time is 1 hour at reaction temperature of 20 °C. The yield is about 86%.

Benzeneacetonitrile,2-cyano-a-(4-fluorophenyl)- can be prepared by 2-chloro-benzonitrile and (4-fluoro-phenyl)-acetonitrile

Uses of Benzeneacetonitrile,2-cyano-a-(4-fluorophenyl)-: it can react with acrylic acid methyl ester to get 4-cyano-4-(2-cyano-phenyl)-4-(4-fluoro-phenyl)-butyric acid methyl ester. This reaction will need reagents potassium carbonate and tetrabutylammonium hydrogen sulfate, and solvent dimethylformamide. The reaction time is 3 hours at reaction temperature of 20 °C. The yield is about 91%.

Benzeneacetonitrile,2-cyano-a-(4-fluorophenyl)- can react with acrylic acid methyl ester to get 4-cyano-4-(2-cyano-phenyl)-4-(4-fluoro-phenyl)-butyric acid methyl ester

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(C#N)c2ccccc2C#N
(2)InChI: InChI=1/C15H9FN2/c16-13-7-5-11(6-8-13)15(10-18)14-4-2-1-3-12(14)9-17/h1-8,15H
(3)InChIKey: BRHKEEJUFXPRIJ-UHFFFAOYAE

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