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26165-45-7

Basic Information
CAS No.: 26165-45-7
Name: 3-(1-PYRROLIDINO)PROPIONITRILE
Article Data: 41
Molecular Structure:
Molecular Structure of 26165-45-7 (3-(1-PYRROLIDINO)PROPIONITRILE)
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: IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
PSA: 27.03000
LogP: 0.93378
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Specification

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%.

1-Pyrrolidinepropanenitrile can be prepared by pyrrolidine and acrylonitrile at the temperature of 25°C

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%.

1-Pyrrolidinepropanenitrile can be used to produce 3-pyrrolidin-1-yl-propylamine when it is heated

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,