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| CAS No.: | 29134-29-0 |
|---|---|
| Name: | (1-PYRROLIDINO)ACETONITRILE |
| Molecular Structure: | |
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| 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
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| 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, |