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1-Pyrrolidineacetonitrile

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Name

1-Pyrrolidineacetonitrile

EINECS 249-463-2
CAS No. 29134-29-0 Density 0.994 g/cm3
PSA 27.03000 LogP 0.54368
Solubility N/A Melting Point N/A
Formula C6H10N2 Boiling Point 185 °C at 760 mmHg
Molecular Weight 110.159 Flash Point 66.2 °C
Transport Information UN 3276 Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/38
Molecular Structure Molecular Structure of 29134-29-0 ((1-PYRROLIDINO)ACETONITRILE) Hazard Symbols IrritantXi
Synonyms

1-Cyanomethylpyrrolidine;N-Cyanomethylpyrrolidine;Pyrrolidin-1-ylacetonitrile;Pyrrolidinoacetonitrile;N-Pyrrolidinoacetonitrile;NSC 26714;pyrrolidin-1-ylacetonitrile;2-pyrrolidin-1-ylacetonitrile;

Article Data 10

1-Pyrrolidineacetonitrile Specification

The 1-Pyrrolidineacetonitrile, with the CAS registry number 29134-29-0 and EINECS registry number 249-463-2, has the systematic name of pyrrolidin-1-ylacetonitrile. It belongs to the product category of Nitrile. And the molecular formula of the chemical is C6H10N2.

The characteristics of 1-Pyrrolidineacetonitrile are as followings: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.88; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.44; (8)ACD/KOC (pH 7.4): 27.74; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 31.25 cm3; (15)Molar Volume: 110.7 cm3; (16)Polarizability: 12.38×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 0.994 g/cm3; (19)Flash Point: 66.2 °C; (20)Enthalpy of Vaporization: 42.13 kJ/mol; (21)Boiling Point: 185 °C at 760 mmHg; (22)Vapour Pressure: 0.712 mmHg at 25°C.

Uses of 1-Pyrrolidineacetonitrile: It can react with methylmagnesium bromide to produce 1-pyrrolidin-1-yl-propan-2-one. This reaction will need menstruum diethyl ether. The reaction time is 18 hours with temperature of 0-20°C, and the yield is about 76%.  

You should be cautious while dealing with this chemical. It irritates to eyes and skin, and 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#CCN1CCCC1
(2)InChI: InChI=1/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2
(3)InChIKey: NPRYXVXVLCYBNS-UHFFFAOYAV

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07822,

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