3-(1-PYRROLIDINO)PROPIONITRILE

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,