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Molecule
Pyrrolidine, 2-(2-Chloroethyl)-1-Methyl-, Hydrochloride (1:1)
CAS: 56824-22-7 · C7H15Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56824-22-7
- Molecular Formula
- C7H15Cl2N
- Molecular Mass
- 184.11 g/mol
Identifiers
CAS Registry Number
56824-22-7
SMILES
CN1CCCC1CCCl.Cl
InChI Key
KCQMALZNENFGKK-UHFFFAOYSA-N
InChI
InChI=1S/C7H14ClN.ClH/c1-9-6-2-3-7(9)4-5-8;/h7H,2-6H2,1H3;1H
Names and Synonyms
- Pyrrolidine, 2-(2-Chloroethyl)-1-Methyl-, Hydrochloride (1:1) Synonym
- Pyrrolidine, 2-(2-chloroethyl)-1-methyl-, hydrochloride (1:1) Synonym
- Pyrrolidine, 2-(2-chloroethyl)-1-methyl-, hydrochloride Synonym
- 2-(2-Chloroethyl)-N-methylpyrrolidine hydrochloride Synonym
- 2-(N-Methyl-2-pyrrolidinyl)ethyl chloride hydrochloride Synonym
- N-Methyl-2-(2-chloroethyl)pyrrolidine hydrochloride Synonym
- 2-(2-Chloroethyl)-1-methylpyrrolidine hydrochloride Synonym
- 1-Methyl-2-(2-chloroethyl)pyrrolidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.11 g/mol | CAS Common Chemistry |
| 184.104 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 2.1313 | RDKit |
| Molar Refractivity | 48.23700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 183.05815484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 184.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15Cl2N.
