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| CAS No.: | 110-47-4 |
|---|---|
| Name: | BETA-ISOPROPOXYPROPIONITRILE |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C6H11NO |
| Molecular Weight: | 113.159 |
| Synonyms: | 3-Isopropoxypropionitrile;b-Isopropoxypropionitrile;Propionitrile,3-isopropoxy- (6CI,7CI,8CI); |
| EINECS: | 203-771-3 |
| Density: | 0.886 g/cm3 |
| Boiling Point: | 188.1 °C at 760 mmHg |
| Flash Point: | 75.1 °C |
| PSA: | 33.02000 |
| LogP: | 1.32508 |
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- Total:18 Page 1 of 1 1
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Specification
The CAS registry number of Propanenitrile,3-(1-methylethoxy)- is 110-47-4. This chemical is also named as 3-Isopropoxypropanenitrile. Its EINECS registry number is 203-771-3. In addition, its molecular formula is C6H11NO and molecular weight is 113.16. Its IUPAC name is called 3-propan-2-yloxypropanenitrile.
Physical properties about Propanenitrile,3-(1-methylethoxy)- are: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 1.28; (6)ACD/BCF (pH 7.4): 1.28; (7)ACD/KOC (pH 5.5): 41.42; (8)ACD/KOC (pH 7.4): 41.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.407; (13)Molar Refractivity: 31.46 cm3; (14)Molar Volume: 127.6 cm3; (15)Surface Tension: 28.9 dyne/cm; (16)Density: 0.886 g/cm3; (17)Flash Point: 75.1 °C; (18)Enthalpy of Vaporization: 42.43 kJ/mol; (19)Boiling Point: 188.1 °C at 760 mmHg; (20)Vapour Pressure: 0.61 mmHg at 25°C.
Preparation: this chemical can be prepared by acrylonitrile and propan-2-ol. This reaction will need reagents CCl4, tetrabutylammonium bromide, 50 percent aq. NaOH. The reaction time is 3 hours with reaction temperature of 35 °C. The yield is about 3.8 %.
-(2).png)
Uses of Propanenitrile,3-(1-methylethoxy)-: it can be used to produce C8H17NO2*ClH at temperature of 0 °C. It will need reagent HCl(gas) with reaction time of 3 days. The yield is about 99 %.
-(1).png)
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCOC(C)C
(2)InChI: InChI=1/C6H11NO/c1-6(2)8-5-3-4-7/h6H,3,5H2,1-2H3
(3)InChIKey: BMSYXLRQGIFLFO-UHFFFAOYAM