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| CAS No.: | 628-22-8 |
|---|---|
| Name: | 4-HYDROXY-BUTYRONITRILE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C4H7NO |
| Molecular Weight: | 85.1057 |
| Synonyms: | Butyronitrile,4-hydroxy- (6CI,7CI,8CI);1-Cyano-3-hydroxypropane;3-Cyano-1-propanol;3-Cyanopropanol;4-Hydroxybutanenitrile;4-Hydroxybutyronitrile;NSC 3805;Trimethylene cyanohydrin;g-Cyanopropyl alcohol;g-Hydroxybutanenitrile;g-Hydroxybutyronitrile; |
| Density: | 0.995 g/cm3 |
| Melting Point: | 235-240 °C |
| Boiling Point: | 245.7 °C at 760 mmHg |
| Flash Point: | 102.4 °C |
| PSA: | 44.02000 |
| LogP: | 0.28248 |
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Specification
The Butanenitrile, 4-hydroxy-, its CAS registry number is 628-22-8. This chemical's molecular formula is C4H7NO and molecular weight is 85.1. What's more, its IUPAC name is 4-Hydroxybutanenitrile.
Physical properties about Butanenitrile, 4-hydroxy- are: (1)ACD/LogP: -0.86; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 33.02 Å2; (7)Index of Refraction: 1.428; (8)Molar Refractivity: 22.02 cm3; (9)Molar Volume: 85.4 cm3; (10)Polarizability: 8.73×10-24 cm3; (11)Surface Tension: 41 dyne/cm; (12)Density: 0.995 g/cm3; (13)Flash Point: 102.4 °C; (14)Enthalpy of Vaporization: 56.1 kJ/mol; (15)Boiling Point: 245.7 °C at 760 mmHg; (16)Vapour Pressure: 0.0047 mmHg at 25°C.
Preparation: this chemical is prepared by 4-Bromo-butyronitrile. The reaction needs reagents O2 and TEAP. Meanwhile, it needs solvent Dimethylformamide. The reaction temperature is 20 °C. Other condition of this reaction is electroreduction at -1.1 V. The yield is about 67%. .jpg)
Uses: it is used to produce other chemicals. For example, it is used to produce Dihydro-furan-2-one. This reaction needs reagent H2O and solvent 1, 2-Dimethoxy-ethane. Other condition of this reaction is reaction time of 24 hours at 140 °C. The yield is about 89%.
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You can still convert the following datas into molecular structure:
(1) SMILES: N#CCCCO
(2) InChI: InChI=1/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2
(3) InChIKey: BAQQRABCRRQRSR-UHFFFAOYAC