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1-(2-Chloroethyl)Pyrrolidine Hydrochloride
CAS: 7250-67-1 | C6H13Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7250-67-1
Molecular Formula:
C6H13Cl2N
Molecular Mass:
170.08 g/mol
Names and Synonyms:
1-(2-Chloroethyl)Pyrrolidine Hydrochloride
Pyrrolidine, 1-(2-chloroethyl)-, hydrochloride (1:1)
Pyrrolidine, 1-(2-chloroethyl)-, hydrochloride
N-(β-Chloroethyl)pyrrolidine hydrochloride
2-Pyrrolidinyl-1-chloroethane hydrochloride
1-(2-Chloroethyl)pyrrolidine hydrochloride
Pyrrolidinoethyl chloride hydrochloride
2-Pyrrolidinoethyl chloride hydrochloride
1-(2-Chloroethyl)pyrrolidine monohydrochloride
β-Pyrrolidinoethyl chloride hydrochloride
N-(2-Chloroethyl)pyrrolidinium chloride
N-(2-Chloroethyl)pyrrolidine hydrochloride
2-(1-Pyrrolidinyl)ethyl chloride hydrochloride
2-(1-Pyrrolidino)ethyl chloride hydrochloride
1-(2-Chloroethyl)pyrrolidinium chloride
1-(2-Chloroethyl)pyrrolidin-1-ium chloride
Identifiers:
SMILES:
Cl.ClCCN1CCCC1
InChI:
InChI=1S/C6H12ClN.ClH/c7-3-6-8-4-1-2-5-8;/h1-6H2;1H
Key Properties
Melting Point
173.5-174 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.08 g/mol | CAS Common Chemistry |
| 170.08299999999997 g/mol | RDKit | |
| 169.042504776 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCCN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12ClN.ClH/c7-3-6-8-4-1-2-5-8;/h1-6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=FSNGFFWICFYWQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173.5-174 °C | CAS Common Chemistry |
| Name | 1-(2-Chloroethyl)pyrrolidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 1.7428 | RDKit |
| Molar Refractivity | 43.642000000000024 | RDKit |
