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| CAS No.: | 5050-41-9 |
|---|---|
| Name: | 1-(2-CHLOROETHYL)-PYRROLIDINE |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C6H12ClN |
| Molecular Weight: | 133.621 |
| Synonyms: | Pyrrolidine, 1-(2-chloroethyl)-;N-(2-chloroethyl)pyrrolidine;1-(2-Chloro-ethyl)-pyrrolidine hydrochloride; |
| Density: | 1.037 g/cm3 |
| Boiling Point: | 170.5 °C at 760 mmHg |
| Flash Point: | 56.9 °C |
| Hazard Symbols: | T |
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 3.24000 |
| LogP: | 1.25890 |
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Specification
The 1-(2-Chloroethyl)pyrrolidine, with the cas registry number 5050-41-9, is also called 1-(2-Chloro-ethyl)-pyrrolidine hydrochloride. And the molecular formula of the chemical is C6H12ClN.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.67; (4)ACD/LogD (pH 7.4): -0.59; (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): 1.48; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 36.18 cm3; (15)Molar Volume: 128.7 cm3; (16)Polarizability: 14.34×10-24cm3; (17)Surface Tension: 31.9 dyne/cm; (18)Density: 1.037 g/cm3; (19)Flash Point: 56.9 °C; (20)Enthalpy of Vaporization: 40.69 kJ/mol; (21)Boiling Point: 170.5 °C at 760 mmHg; (22)Vapour Pressure: 1.47 mmHg at 25°C.
Uses of 1-(2-Chloroethyl)pyrrolidine: It can react with 2-pyrrolidin-1-yl-ethanol to produce bis-(2-pyrrolidino-ethyl)-ether. This reaction will need reagent 50% NaOH, catalyst Adogen 464, and the menstruum tetrahydrofuran. The reaction time is 6 hours with heating, and the yield is about 40%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClCCN1CCCC1
(2)InChI: InChI=1/C6H12ClN/c7-3-6-8-4-1-2-5-8/h1-6H2
(3)InChIKey: RMGFLMXDCGQKPS-UHFFFAOYAZ