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4-Morpholinepropanenitrile

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Name

4-Morpholinepropanenitrile

EINECS 224-894-9
CAS No. 4542-47-6 Density 1.03 g/cm3
PSA 36.26000 LogP 0.17018
Solubility N/A Melting Point 20-21 °C
Formula C7H12N2O Boiling Point 293.5 °C at 760 mmHg
Molecular Weight 140.185 Flash Point 113.1 °C
Transport Information UN 3276 Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 4542-47-6 (3-(4-MORPHOLINO)PROPIONITRILE) Hazard Symbols IrritantXi
Synonyms

4-Morpholinepropionitrile(6CI,7CI,8CI);3-Morpholinopropanenitrile;3-Morpholinopropionitrile;N-(2-Cyanoethyl)morpholine;

Article Data 91

4-Morpholinepropanenitrile Specification

The 4-Morpholinepropanenitrile, with the CAS registry number of 4542-47-6, is also known as N-(2-Cyanoethyl)morpholine. Its EINECS registry number is 224-894-9. This chemical's molecular formula is C7H12N2O and molecular weight is 140.18. What's more, its IUPAC name is 3-Morpholin-4-ylpropanenitrile. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should be avoided contact with light.

Physical properties about 4-Morpholinepropanenitrile are: (1)ACD/LogP: -0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 9.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 36.26 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 37.49 cm3; (15)Molar Volume: 136 cm3; (16)Surface Tension: 37.5 dyne/cm; (17)Density: 1.03 g/cm3; (18)Flash Point: 113.1 °C; (19)Enthalpy of Vaporization: 53.31 kJ/mol; (20)Boiling Point: 293.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00172 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Morpholine with Acrylonitrile. The reaction needs solvent Methanol. The yield is about 100 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3-Morpholin-4-yl-propionamide; hydrochloride. This reaction needs reagents TMSCl and H2O. The reaction temperature is 0-25 °C. The yield is about 90 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCCN1CCOCC1
(2) InChI: InChI=1/C7H12N2O/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2
(3) InChIKey: WXVKGHVDWWXBJX-UHFFFAOYAC

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