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CAS No.: | 116617-31-3 |
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Name: | 2-[CYANO(4-FLUOROPHENYL)METHYL]BENZENECARBONITRILE |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C15H9FN2 |
Molecular Weight: | 236.248 |
Synonyms: | 2-Cyano-4'-fluorobenzhydrylcyanide;2-[Cyano(4-fluorophenyl)methyl]benzonitrile; |
Density: | 1.23 g/cm3 |
Melting Point: | 87-89 °C |
Boiling Point: | 395.5 °C at 760 mmHg |
Flash Point: | 193 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 47.58000 |
LogP: | 3.35286 |
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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%.
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%.
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