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| CAS No.: | 5558-67-8 |
|---|---|
| Name: | 2,2-Diphenylpropionitrile |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C15H13N |
| Molecular Weight: | 207.275 |
| Synonyms: | Propionitrile,2,2-diphenyl- (6CI,7CI,8CI);1,1-Diphenylethyl cyanide;2,2-Diphenylpropionitrile;NSC 62703;2,2-diphenylpropanenitrile;1,1-Diphenylethyl cyanide;Benzeneacetonitrile, α-methyl-α-phenyl-;α,α-Diphenylpropionitrile;2,2-diphenylpropiononitrile; |
| EINECS: | 226-925-1 |
| Density: | 1.057 g/cm3 |
| Boiling Point: | 324.4 °C at 760 mmHg |
| Flash Point: | 157.5 °C |
| Appearance: | clear slightly yellow to yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22 |
| Safety: | 26-36/37 |
| PSA: | 23.79000 |
| LogP: | 3.51618 |
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Specification
The Benzeneacetonitrile, a-methyl-a-phenyl-, with the CAS registry number 5558-67-8 and EINECS registry number 226-925-1, has the systematic name amd IUPAC name of 2,2-diphenylpropanenitrile. It is a kind of clear slightly yellow to yellow liquid, and the molecular formula of the chemical is C15H13N.
The characteristics of Benzeneacetonitrile, a-methyl-a-phenyl- are as followings: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 348.63; (6)ACD/BCF (pH 7.4): 348.63; (7)ACD/KOC (pH 5.5): 2298.43; (8)ACD/KOC (pH 7.4): 2298.43; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 64.31 cm3; (15)Molar Volume: 196 cm3; (16)Polarizability: 25.49×10-24cm3; (17)Surface Tension: 41.6 dyne/cm; (18)Density: 1.057 g/cm3; (19)Flash Point: 157.5 °C; (20)Enthalpy of Vaporization: 56.64 kJ/mol; (21)Boiling Point: 324.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000246 mmHg at 25°C.
Uses of Benzeneacetonitrile, a-methyl-a-phenyl-: It can react with 2-Lithio-1,3-dithian to produce a-(1,3-dithian-2-ylidene)-b,b-diphenylpropylamine. This reaction will need reagent tetrahydrofuran and hexane. The reaction temperature is -78°C to room temperature, and the yield is about 68%.
You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CC(c1ccccc1)(c2ccccc2)C
(2)InChI: InChI=1/C15H13N/c1-15(12-16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3
(3)InChIKey: DPVHBXFSKLKYIQ-UHFFFAOYAJ