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| CAS No.: | 101096-72-4 |
|---|---|
| Name: | 4-BENZYLPHENYLACETONITRILE |
| Molecular Structure: | |
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| Formula: | C15H13N |
| Molecular Weight: | 207.275 |
| Synonyms: | Acetonitrile,(a-phenyl-p-tolyl)- (6CI);(4-Benzylphenyl)acetonitrile;4-Benzylbenzyl cyanide; |
| EINECS: | -0 |
| Density: | 1.062 g/cm3 |
| Melting Point: | 34-36 °C |
| Boiling Point: | 356.1 °C at 760 mmHg |
| Flash Point: | 183.2 °C |
| Hazard Symbols: | R22:Harmful if swallowed.; |
| Risk Codes: | 22 |
| Safety: | 36/37 |
| Transport Information: | 3276 |
| PSA: | 23.79000 |
| LogP: | 3.34348 |
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Specification
The CAS register number of Benzeneacetonitrile,4-(phenylmethyl)- is 101096-72-4. It also can be called as 4-Benzylbenzyl cyanide and the IUPAC name about this chemical is 2-(4-benzylphenyl)acetonitrile. The molecular formula about this chemical is C15H13N and the molecular weight is 207.27.
Physical properties about Benzeneacetonitrile,4-(phenylmethyl)- are: (1)ACD/LogP: 3.44; (2)ACD/LogD (pH 5.5): 3.44; (3)ACD/LogD (pH 7.4): 3.44; (4)ACD/BCF (pH 5.5): 241.37; (5)ACD/BCF (pH 7.4): 241.37; (6)ACD/KOC (pH 5.5): 1766.55; (7)ACD/KOC (pH 7.4): 1766.55; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 23.79 Å2; (11)Index of Refraction: 1.581; (12)Molar Refractivity: 65.02 cm3; (13)Molar Volume: 195 cm3; (14)Polarizability: 25.77x10-24cm3; (15)Surface Tension: 44.3 dyne/cm; (16)Density: 1.062 g/cm3; (17)Flash Point: 183.2 °C; (18)Enthalpy of Vaporization: 60.14 kJ/mol; (19)Boiling Point: 356.1 °C at 760 mmHg; (20)Vapour Pressure: 2.98E-05 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. If you want to use it, wear suitable protective clothing and gloves. If you want to store it, you should keep the container tightly sealed in dry, cool places and avoid contact with strong oxidizer, strong reducing agent, light, high temperature, spark and so on.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(cc1)Cc2ccccc2
(2)InChI: InChI=1/C15H13N/c16-11-10-13-6-8-15(9-7-13)12-14-4-2-1-3-5-14/h1-9H,10,12H2
(3)InChIKey: RNZDBGKQDKFAPR-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C15H13N/c16-11-10-13-6-8-15(9-7-13)12-14-4-2-1-3-5-14/h1-9H,10,12H2
(5)Std. InChIKey: RNZDBGKQDKFAPR-UHFFFAOYSA-N