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Molecule
4-(2-Chloroethyl)Morpholine Hydrochloride
CAS: 3647-69-6 · C6H13Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3647-69-6
- Molecular Formula
- C6H13Cl2NO
- Molecular Mass
- 186.08 g/mol
Identifiers
CAS Registry Number
3647-69-6
SMILES
Cl.ClCCN1CCOCC1
InChI Key
NBJHDLKSWUDGJG-UHFFFAOYSA-N
InChI
InChI=1S/C6H12ClNO.ClH/c7-1-2-8-3-5-9-6-4-8;/h1-6H2;1H
Names and Synonyms
- 4-(2-Chloroethyl)Morpholine Hydrochloride Systematic Name
- Morpholine, 4-(2-chloroethyl)-, hydrochloride (1:1) Synonym
- Morpholine, 4-(2-chloroethyl)-, hydrochloride Synonym
- N-(β-Chloroethyl)morpholine hydrochloride Synonym
- 2-Morpholinoethyl chloride hydrochloride Synonym
- N-(2-Chloroethyl)morpholine hydrochloride Synonym
- 2-(4-Morpholinyl)ethyl chloride hydrochloride Synonym
- 4-(2-Chloroethyl)morpholine hydrochloride Synonym
- β-Morpholinoethyl chloride hydrochloride Synonym
- 1-Chloro-2-morpholinoethane hydrochloride Synonym
- Morpholinoethyl chloride hydrochloride Synonym
- 4-(2-Chloroethyl)morpholinium chloride Synonym
- 4-(2-Chloroethyl)morpholine monohydrochloride Synonym
- 1-(Morpholin-4-yl)-2-chloroethane hydrochloride Synonym
- 1-Chloro-2-(morpholin-4-yl)ethane monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.08 g/mol | CAS Common Chemistry |
| 186.08199999999997 g/mol | RDKit | |
| 186.082 g/mol | RDKit | |
| 186.076 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCN1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12ClNO.ClH/c7-1-2-8-3-5-9-6-4-8;/h1-6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NBJHDLKSWUDGJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-182.5 °C | CAS Common Chemistry |
| Name | 4-(2-Chloroethyl)morpholine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 0.9792000000000001 | RDKit |
| 0.9792 | RDKit | |
| Molar Refractivity | 45.227000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 185.037419396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 186.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13Cl2NO.
