CAS No.29134-29-0,(1-PYRROLIDINO)ACETONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	29134-29-0
Name:	(1-PYRROLIDINO)ACETONITRILE
Article Data:	10

Formula:	C₆H₁₀N₂
Molecular Weight:	110.159
Synonyms:	1-Cyanomethylpyrrolidine;N-Cyanomethylpyrrolidine;Pyrrolidin-1-ylacetonitrile;Pyrrolidinoacetonitrile;N-Pyrrolidinoacetonitrile;NSC 26714;pyrrolidin-1-ylacetonitrile;2-pyrrolidin-1-ylacetonitrile;
EINECS:	249-463-2
Density:	0.994 g/cm³
Boiling Point:	185 °C at 760 mmHg
Flash Point:	66.2 °C
Hazard Symbols:	Xi
Risk Codes:	20/21/22-36/38
Safety:	26-36/37/39
Transport Information:	UN 3276
PSA:	27.03000
LogP:	0.54368

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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,