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CAS No.: | 26165-45-7 |
---|---|
Name: | 3-(1-PYRROLIDINO)PROPIONITRILE |
Article Data: | 41 |
Molecular Structure: | |
Formula: | C7H12N2 |
Molecular Weight: | 124.186 |
Synonyms: | 3-(1-Pyrrolidine)propionitrile;3-(1-Pyrrolidino)propionitrile;3-(1-Pyrrolidinyl)propionitrile;3-(pyrrolidin-1-yl)propanenitrile;N-(2-Cyanoethyl)pyrrolidine;N-(β-Cyanoethyl)pyrrolidine; |
EINECS: | 247-493-0 |
Density: | 0.975 g/cm3 |
Boiling Point: | 227.5 °C at 760 mmHg |
Flash Point: | 90.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 27.03000 |
LogP: | 0.93378 |
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The 1-Pyrrolidinepropanenitrile, with the CAS registry number 26165-45-7, is also known as N-(β-Cyanoethyl)pyrrolidine. Its EINECS number is 247-493-0. This chemical's molecular formula is C7H12N2 and molecular weight is 124.18. What's more, its systematic name is 3-(pyrrolidin-1-yl)propanenitrile.
Physical properties of 1-Pyrrolidinepropanenitrile are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.59; (4)ACD/LogD (pH 7.4): -1.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 35.88 cm3; (15)Molar Volume: 127.2 cm3; (16)Polarizability: 14.22×10-24cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 0.975 g/cm3; (19)Flash Point: 90.9 °C; (20)Enthalpy of Vaporization: 46.41 kJ/mol; (21)Boiling Point: 227.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0773 mmHg at 25°C.
Preparation: this chemical can be prepared by pyrrolidine and acrylonitrile at the temperature of 25°C. This reaction will need the reaction time of 3 days. The yield is about 98%.
Uses of 1-Pyrrolidinepropanenitrile: it can be used to produce 3-pyrrolidin-1-yl-propylamine when it is heated. It will need reagent LiAlH4 and solvent diethyl ether with the reaction time of 5.5 hours. The yield is about 74%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. What's more, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCN1CCCC1
(2)Std. InChI: InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-3,5-7H2
(3)Std. InChIKey: PDVYZQGNSCSKPG-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 13mg/kg (13mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07828, |