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1-Pyrrolidinebutanenitrile

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Name

1-Pyrrolidinebutanenitrile

EINECS 252-612-4
CAS No. 35543-25-0 Density 0.961 g/cm3
PSA 27.03000 LogP 1.32388
Solubility N/A Melting Point N/A
Formula C8H14N2 Boiling Point 228.7 °C at 760 mmHg
Molecular Weight 138.213 Flash Point 101.3 °C
Transport Information UN 3276 Appearance clear colorless to brown liquid
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 35543-25-0 (1-Pyrrolidinobutyronitrile) Hazard Symbols HarmfulXn
Synonyms

4-(1-Pyrrolidine)butyronitrile;4-Pyrrolidinylbutanenitrile;PYRROLIDINOBUTYRONITRILE;1-PYRROLIDINOBUTYRONITRILE;1-PYRROLIDINEBUTANENITRILE;1-PYRROLIDINEBUTYRONITRILE;1-(3-CYANOPROPYL)PYRROLIDINE;4-(N-PYRROLIDINO)-BUTYRONITRILE

Article Data 4

1-Pyrrolidinebutanenitrile Specification

The 1-Pyrrolidinebutanenitrile, with the CAS registry number 35543-25-0 and EINECS registry number 252-612-4, has the systematic name of 4-(pyrrolidin-1-yl)butanenitrile. It is a kind of clear colorless to brown liquid, and the molecular formula of the chemical is C8H14N2.

The characteristics of 1-Pyrrolidinebutanenitrile are as followings: (1)ACD/LogP: 0.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.46; (4)ACD/LogD (pH 7.4): -1.81; (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: 3; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 40.51 cm3; (15)Molar Volume: 143.7 cm3; (16)Polarizability: 16.06×10-24cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 0.961 g/cm3; (19)Flash Point: 101.3 °C; (20)Enthalpy of Vaporization: 46.53 kJ/mol; (21)Boiling Point: 228.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0725 mmHg at 25°C. 

Preparation of 1-Pyrrolidinebutanenitrile: This chemical can be prepared by pyrrolidine and 4-chloro-butyronitrile. The reaction will need the menstruum acetone. The reaction time is 20 hours with temperature of 100°C, and the yield is about 78%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.    

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCCCN1CCCC1
(2)InChI: InChI=1/C8H14N2/c9-5-1-2-6-10-7-3-4-8-10/h1-4,6-8H2
(3)InChIKey: OSDDDHPYSNZBPF-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07827,

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