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CAS No.: | 51632-28-1 |
---|---|
Name: | 4-ETHYLPHENYLACETONITRILE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C10H11N |
Molecular Weight: | 145.204 |
Synonyms: | Acetonitrile,(p-ethylphenyl)- (6CI,7CI);(4-Ethylphenyl)acetonitrile;4-Ethylbenzeneacetonitrile;4-Ethylbenzyl cyanide; |
EINECS: | -0 |
Density: | 0.978g/cm3 |
Boiling Point: | 252.8 °C at 760 mmHg |
Flash Point: | 116.1 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22 |
Safety: | 23-36/37/39 |
PSA: | 23.79000 |
LogP: | 2.31508 |
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The 4-Ethylphenylacetonitrile, with cas registry number 51632-28-1, has the systematic name of (4-ethylphenyl)acetonitrile. And its IUPAC name is 2-(4-ethylphenyl)acetonitrile. Besides this, it is also called benzeneacetonitrile, 4-ethyl-. What's more, its refractive index is 1.5164.
Physical properties about this chemical are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.14; (6)ACD/BCF (pH 7.4): 42.14; (7)ACD/KOC (pH 5.5): 506.51; (8)ACD/KOC (pH 7.4): 506.51; (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: 1.521; (14)Molar Refractivity: 45.26 cm3; (15)Molar Volume: 148.4 cm3; (16)Polarizability: 17.94×10-24cm3; (17)Surface Tension: 38 dyne/cm; (18)Enthalpy of Vaporization: 49.02 kJ/mol; (19)Vapour Pressure: 0.0189 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-ethyl-benzyl chloride and hydrocyanic acid; sodium salt. This reaction will need reagent ethanol.
When you are using this chemical, please be cautious about it as the following:
The 4-Ethylphenylacetonitrile is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(cc1)CC
(2)InChI: InChI=1/C10H11N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7H2,1H3
(3)InChIKey: NCPKDFDQDZMXCO-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H11N/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6H,2,7H2,1H3
(5)Std. InChIKey: NCPKDFDQDZMXCO-UHFFFAOYSA-N