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Molecule
1H-Azepine, 1-(2-Chloroethyl)Hexahydro-, Hydrochloride (1:1)
CAS: 26487-67-2 · C8H17Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26487-67-2
- Molecular Formula
- C8H17Cl2N
- Molecular Mass
- 198.14 g/mol
Identifiers
CAS Registry Number
26487-67-2
SMILES
Cl.ClCCN1CCCCCC1
InChI Key
ZQDSOUPBYJIPNM-UHFFFAOYSA-N
InChI
InChI=1S/C8H16ClN.ClH/c9-5-8-10-6-3-1-2-4-7-10;/h1-8H2;1H
Names and Synonyms
- 1H-Azepine, 1-(2-Chloroethyl)Hexahydro-, Hydrochloride (1:1) Synonym
- 1H-Azepine, 1-(2-chloroethyl)hexahydro-, hydrochloride (1:1) Synonym
- Hexamethylenimine, 1-(2-chloroethyl)-, hydrochloride Synonym
- β-(Hexahydro-1H-azepin-1-yl)ethyl chloride hydrochloride Synonym
- 1-(2-Chloroethyl)hexahydro-1H-azepine hydrochloride Synonym
- 2-(Hexamethyleneimino)ethyl chloride hydrochloride Synonym
- 1-(2-Chloroethyl)hexamethyleneimine hydrochloride Synonym
- 1-(2-Chloroethyl)azepane hydrochloride Synonym
- 1-(2-Chloroethyl)-azacycloheptane hydrochloride Synonym
- N-(2-Chloroethyl)hexahydro-1H-azepine hydrochloride Synonym
- 1H-Azepine, 1-(2-chloroethyl)hexahydro-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.14 g/mol | CAS Common Chemistry |
| 198.13699999999994 g/mol | RDKit | |
| 198.137 g/mol | RDKit | |
| 198.131 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 2.5230000000000006 | RDKit |
| 2.523 | RDKit | |
| Molar Refractivity | 52.87600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 197.07380490399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 198.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17Cl2N.
