-
Name
1-(2-CHLOROETHYL)-PYRROLIDINE
- EINECS
- CAS No. 5050-41-9
- Article Data17
- CAS DataBase
- Density 1.037 g/cm3
- Solubility
- Melting Point
- Formula C6H12ClN
- Boiling Point 170.5 °C at 760 mmHg
- Molecular Weight 133.621
- Flash Point 56.9 °C
- Transport Information
- Appearance
- Safety 45
- Risk Codes 25
-
Molecular Structure
- Hazard Symbols T
- Synonyms Pyrrolidine, 1-(2-chloroethyl)-;N-(2-chloroethyl)pyrrolidine;1-(2-Chloro-ethyl)-pyrrolidine hydrochloride;
- PSA 3.24000
- LogP 1.25890
1-(2-Chloroethyl)pyrrolidine 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
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