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| CAS No.: | 66052-06-0 |
|---|---|
| Name: | 4-N-HEXYLOXYBENZONITRILE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C13H17NO |
| Molecular Weight: | 203.284 |
| Synonyms: | 4-Hexyloxybenzonitrile;4-Hexyloxycyanobenzene; |
| Density: | 0.99 g/cm3 |
| Melting Point: | 32 °C |
| Boiling Point: | 326.2 °C at 760 mmHg |
| Flash Point: | 137.7 °C |
| Solubility: | at 25 deg C (mg/L): 195.3 |
| PSA: | 33.02000 |
| LogP: | 3.51738 |
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Specification
The Benzonitrile,4-(hexyloxy)- is an organic compound with the formula C13H17NO. The systematic name of this chemical is 4-(hexyloxy)benzonitrile. With the CAS registry number 66052-06-0, it is also named as 4-hexyloxybenzenecarbonitrile. The product's categories are Aromatic Nitriles; Anisoles, Alkyloxy Compounds & Phenylacetates; Nitriles. Besides, it should be stored in a closed dark and dry place.
Physical properties about Benzonitrile,4-(hexyloxy)- are: (1)ACD/LogP: 4.53 ; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 33.02 Å2; (5)Index of Refraction: 1.506; (6)Molar Refractivity: 60.84 cm3; (7)Molar Volume: 204.7 cm3; (8)Polarizability: 24.11×10-24cm3; (9)Surface Tension: 39.1 dyne/cm; (10)Density: 0.99 g/cm3; (11)Flash Point: 137.7 °C; (12)Enthalpy of Vaporization: 56.84 kJ/mol; (13)Boiling Point: 326.2 °C at 760 mmHg; (14)Vapour Pressure: 0.000218 mmHg at 25°C.
Preparation of Benzonitrile,4-(hexyloxy)-: this chemical can be prepared by 4-hydroxy-benzonitrile and 1-bromo-hexane. This reaction will need reagent K2CO3 and solvent cyclohexanone. The reaction time is 24 hours by heating. The yield is about 70%.
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Uses of Benzonitrile,4-(hexyloxy)-: it can be used to produce 4-hexyloxy-benzylamine at temperature of 20 °C. It will need reagent H2 and solvent ethanol with reaction time of 2 hours. The yield is about 67%.
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You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(OCCCCCC)cc1
(2)InChI: InChI=1/C13H17NO/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9H,2-5,10H2,1H3
(3)InChIKey: ZEGNLQDUZSZDPB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C13H17NO/c1-2-3-4-5-10-15-13-8-6-12(11-14)7-9-13/h6-9H,2-5,10H2,1H3
(5)Std. InChIKey: ZEGNLQDUZSZDPB-UHFFFAOYSA-N