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Molecule
1-(2-Chloroethyl)Pyrrolidine Hydrochloride
CAS: 7250-67-1 · C6H13Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7250-67-1
- Molecular Formula
- C6H13Cl2N
- Molecular Mass
- 170.08 g/mol
Identifiers
CAS Registry Number
7250-67-1
SMILES
Cl.ClCCN1CCCC1
InChI Key
FSNGFFWICFYWQC-UHFFFAOYSA-N
InChI
InChI=1S/C6H12ClN.ClH/c7-3-6-8-4-1-2-5-8;/h1-6H2;1H
Names and Synonyms
- 1-(2-Chloroethyl)Pyrrolidine Hydrochloride Synonym
- Pyrrolidine, 1-(2-chloroethyl)-, hydrochloride (1:1) Synonym
- Pyrrolidine, 1-(2-chloroethyl)-, hydrochloride Synonym
- N-(β-Chloroethyl)pyrrolidine hydrochloride Synonym
- 2-Pyrrolidinyl-1-chloroethane hydrochloride Synonym
- 1-(2-Chloroethyl)pyrrolidine hydrochloride Synonym
- Pyrrolidinoethyl chloride hydrochloride Synonym
- 2-Pyrrolidinoethyl chloride hydrochloride Synonym
- 1-(2-Chloroethyl)pyrrolidine monohydrochloride Synonym
- β-Pyrrolidinoethyl chloride hydrochloride Synonym
- N-(2-Chloroethyl)pyrrolidinium chloride Synonym
- N-(2-Chloroethyl)pyrrolidine hydrochloride Synonym
- 2-(1-Pyrrolidinyl)ethyl chloride hydrochloride Synonym
- 2-(1-Pyrrolidino)ethyl chloride hydrochloride Synonym
- 1-(2-Chloroethyl)pyrrolidinium chloride Synonym
- 1-(2-Chloroethyl)pyrrolidin-1-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.08 g/mol | CAS Common Chemistry |
| 170.08299999999997 g/mol | RDKit | |
| 170.083 g/mol | RDKit | |
| 170.077 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 1.7428 | RDKit |
| Molar Refractivity | 43.642000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 169.042504776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Cl2N.
