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1H-Azepine, 1-(2-Chloroethyl)Hexahydro-, Hydrochloride (1:1)
CAS: 26487-67-2 | C8H17Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26487-67-2
Molecular Formula:
C8H17Cl2N
Molecular Mass:
198.14 g/mol
Names and Synonyms:
1H-Azepine, 1-(2-Chloroethyl)Hexahydro-, Hydrochloride (1:1)
1H-Azepine, 1-(2-chloroethyl)hexahydro-, hydrochloride (1:1)
Hexamethylenimine, 1-(2-chloroethyl)-, hydrochloride
β-(Hexahydro-1H-azepin-1-yl)ethyl chloride hydrochloride
1-(2-Chloroethyl)hexahydro-1H-azepine hydrochloride
2-(Hexamethyleneimino)ethyl chloride hydrochloride
1-(2-Chloroethyl)hexamethyleneimine hydrochloride
1-(2-Chloroethyl)azepane hydrochloride
1-(2-Chloroethyl)-azacycloheptane hydrochloride
N-(2-Chloroethyl)hexahydro-1H-azepine hydrochloride
1H-Azepine, 1-(2-chloroethyl)hexahydro-, hydrochloride
Identifiers:
SMILES:
Cl.ClCCN1CCCCCC1
InChI:
InChI=1S/C8H16ClN.ClH/c9-5-8-10-6-3-1-2-4-7-10;/h1-8H2;1H
Key Properties
Melting Point
208 °C (decomp)
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 |
|---|
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 | 198.14 g/mol | CAS Common Chemistry |
| 198.13699999999994 g/mol | RDKit | |
| 197.07380490399999 g/mol | RDKit | |
| Canonical SMILES | Cl.ClCCN1CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16ClN.ClH/c9-5-8-10-6-3-1-2-4-7-10;/h1-8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZQDSOUPBYJIPNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Azepine, 1-(2-chloroethyl)hexahydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5230000000000006 | RDKit |
| Molar Refractivity | 52.87600000000004 | RDKit |
