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Pyrrolidine, 2-(2-Chloroethyl)-1-Methyl-, Hydrochloride (1:1)
CAS: 56824-22-7 | C7H15Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56824-22-7
Molecular Formula:
C7H15Cl2N
Molecular Mass:
184.11 g/mol
Names and Synonyms:
Pyrrolidine, 2-(2-Chloroethyl)-1-Methyl-, Hydrochloride (1:1)
Pyrrolidine, 2-(2-chloroethyl)-1-methyl-, hydrochloride (1:1)
Pyrrolidine, 2-(2-chloroethyl)-1-methyl-, hydrochloride
2-(2-Chloroethyl)-N-methylpyrrolidine hydrochloride
2-(N-Methyl-2-pyrrolidinyl)ethyl chloride hydrochloride
N-Methyl-2-(2-chloroethyl)pyrrolidine hydrochloride
2-(2-Chloroethyl)-1-methylpyrrolidine hydrochloride
1-Methyl-2-(2-chloroethyl)pyrrolidine hydrochloride
Identifiers:
SMILES:
CN1CCCC1CCCl.Cl
InChI:
InChI=1S/C7H14ClN.ClH/c1-9-6-2-3-7(9)4-5-8;/h7H,2-6H2,1H3;1H
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 |
|---|
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 | 184.11 g/mol | CAS Common Chemistry |
| 183.05815484 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCCC1N(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14ClN.ClH/c1-9-6-2-3-7(9)4-5-8;/h7H,2-6H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KCQMALZNENFGKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyrrolidine, 2-(2-chloroethyl)-1-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1313 | RDKit |
| Molar Refractivity | 48.23700000000004 | RDKit |
