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| CAS No.: | 25309-65-3 |
|---|---|
| Name: | 4-Ethylbenzonitrile |
| Article Data: | 41 |
| Molecular Structure: | |
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| Formula: | C9H9N |
| Molecular Weight: | 131.177 |
| Synonyms: | Benzonitrile,p-ethyl- (6CI,7CI,8CI);1-Cyano-4-ethylbenzene;4-Cyanoethylbenzene;4-Ethylbenzonitrile;p-Ethylbenzonitrile;a-Methyl-p-toluonitrile; |
| EINECS: | 246-811-5 |
| Density: | 0.98 g/cm3 |
| Melting Point: | 51.75°C (estimate) |
| Boiling Point: | 226.3 °C at 760 mmHg |
| Flash Point: | 90.5 °C |
| Safety: | 24/25 |
| PSA: | 23.79000 |
| LogP: | 2.12068 |
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Specification
The 4-Ethylbenzonitrile with the cas number 25309-65-3 is also called Benzonitrile, 4-ethyl-. Its EINECS registry number is 246-811-5. The molecular formula is C9H9N. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)C8 to C9; (3)Cyanides/Nitriles; (4)Nitrogen Compounds.
The properties of the chemical are: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.43; (6)ACD/BCF (pH 7.4): 60.43; (7)ACD/KOC (pH 5.5): 655.59; (8)ACD/KOC (pH 7.4): 655.59; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 40.57 cm3; (15)Molar Volume: 132.6 cm3; (16)Polarizability: 16.08×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Enthalpy of Vaporization: 46.29 kJ/mol; (19)Vapour Pressure: 0.0824 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of 4-ethyl-aniline and hydrogen cyanide; copper(1+) salt. This reaction needs via the diazonium salt (by a Sandmeyer reaction). The yield is 62%.
Uses: This chemical can prepare 4-(1-hydroxy-ethyl)-benzonitrile. This reaction needs reagent Mortierella isabellina NRRL 1757. The yield is 60%.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)CC
(2)InChI: InChI=1/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H3
(3)InChIKey: SXFFMFAQNAFSLF-UHFFFAOYAF