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| CAS No.: | 20651-73-4 |
|---|---|
| Name: | 4-BUTYLBENZONITRILE |
| Article Data: | 38 |
| Molecular Structure: | |
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|
|
| Formula: | C11H13N |
| Molecular Weight: | 159.231 |
| Synonyms: | 4-Butylbenzonitrile;p-Butylbenzonitrile;Benzonitrile,p-butyl- (8CI);p-Cyanobutylbenzene; |
| Density: | 0.96 g/cm3 |
| Boiling Point: | 261.7 °C at 760 mmHg |
| Flash Point: | 112.2 °C |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 23.79000 |
| LogP: | 2.90088 |
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Specification
The Benzonitrile, 4-butyl-, with the CAS registry number 20651-73-4, is also known as 4-n-Butylbenzonitrile. It belongs to the product categories of Aromatic Nitriles; C10 to C27; Cyanides / Nitriles; Nitrogen Compounds. This chemical's molecular formula is C11H13N and molecular weight is 159.23. What's more, both its IUPAC name and systematic name are the same which is called 4-Butylbenzonitrile. It is clear colorless liquid and it should be kept in a cold and dry place.
Physical properties about Benzonitrile, 4-butyl- are: (1) ACD/LogP: 3.71; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.71; (4) ACD/LogD (pH 7.4): 3.71; (5) ACD/BCF (pH 5.5): 388.07; (6) ACD/BCF (pH 7.4): 388.07; (7) ACD/KOC (pH 5.5): 2481.67; (8) ACD/KOC (pH 7.4): 2481.67; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 23.79 Å2; (13) Index of Refraction: 1.513; (14) Molar Refractivity: 49.83 cm3; (15) Molar Volume: 165.6 cm3; (16) Surface Tension: 38 dyne/cm; (17) Density: 0.96 g/cm3; (18) Flash Point: 112.2 °C; (19) Enthalpy of Vaporization: 49.95 kJ/mol; (20) Boiling Point: 261.7 °C at 760 mmHg; (21) Vapour Pressure: 0.0114 mmHg at 25 °C.
Preparation of Benzonitrile, 4-butyl-: this chemical can be prepared by Terephthalonitrile with Tetrabutyl-silane.
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This reaction needs reagent Acetonitrile and other condition of irradiation. The yield is 48 %.
Uses of Benzonitrile, 4-butyl-: it is used to produce other chemicals. For example, it is used to produce 2-(4-Butyl-phenyl)-4,5-dihydro-1H-imidazole.
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The reaction occurs with reagent P2S5 and other condition of heating. The yield is 61 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it may cause inflammation to the skin or other mucous membranes and may cause damage to health. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(cc1)CCCC
(2) InChI: InChI=1/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3
(3) InChIKey: KGZNJCXNPLUEQS-UHFFFAOYAU