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CAS No.: | 38746-93-9 |
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Name: | 4-BUTOXYPHENYLACETONITRILE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C12H15NO |
Molecular Weight: | 189.257 |
Synonyms: | Acetonitrile,(p-butoxyphenyl)- (6CI);(4-Butoxyphenyl)acetonitrile;(p-Butoxyphenyl)acetonitrile;4-Butoxybenzeneacetonitrile; |
Density: | 1 g/cm3 |
Boiling Point: | 312.9 °C at 760 mmHg |
Flash Point: | 132 °C |
Hazard Symbols: | Xi |
PSA: | 33.02000 |
LogP: | 2.93158 |
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The CAS register number of Benzeneacetonitrile,4-butoxy- is 38746-93-9. It also can be called as 4-Butoxybenzeneacetonitrile and the IUPAC name about this chemical is 2-(4-butoxyphenyl)acetonitrile. The molecular formula about this chemical is C12H15NO and the molecular weight is 189.25. This chemical is irritant and may cause inflammation to the skin or other mucous membranes.
Physical properties about Benzeneacetonitrile,4-butoxy- are: (1)ACD/LogP: 2.96; (2)ACD/LogD (pH 5.5): 2.96; (3)ACD/LogD (pH 7.4): 2.96; (4)ACD/BCF (pH 5.5): 104.32; (5)ACD/BCF (pH 7.4): 104.32; (6)ACD/KOC (pH 5.5): 969.11; (7)ACD/KOC (pH 7.4): 969.11; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 33.02 Å2; (11)Index of Refraction: 1.507; (12)Molar Refractivity: 56.29 cm3; (13)Molar Volume: 189.1 cm3; (14)Polarizability: 22.31x10-24cm3; (15)Surface Tension: 37.5 dyne/cm; (16)Density: 1 g/cm3; (17)Flash Point: 132 °C; (18)Enthalpy of Vaporization: 55.39 kJ/mol; (19)Boiling Point: 312.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000514 mmHg at 25 °C.
Uses of Benzeneacetonitrile,4-butoxy-: it can be used to produce 1-Cyano-1-(4-n-butoxyphenyl)-cyclopentan with 1,4-dibromo-butane. This reaction will need reagent of NaOH. The reaction time is 12 hours with reaction temperature of 110 - 120 °C. The yield is about 74.2%.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(OCCCC)cc1
(2)InChI: InChI=1/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3
(3)InChIKey: SKTHXBXIQFAXPC-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3
(5)Std. InChIKey: SKTHXBXIQFAXPC-UHFFFAOYSA-N