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4-(2-Chloroethyl)Morpholine
CAS: 3240-94-6 | C6H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3240-94-6
- Molecular Formula
- C6H12ClNO
- Molecular Mass
- 149.62 g/mol
Identifiers
CAS Registry Number
3240-94-6
SMILES
ClCCN1CCOCC1
InChI Key
ZAPMTSHEXFEPSD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12ClNO/c7-1-2-8-3-5-9-6-4-8/h1-6H2
Names and Synonyms
- 4-(2-Chloroethyl)Morpholine Systematic Name
- Morpholine, 4-(2-chloroethyl)- Synonym
- 4-(2-Chloroethyl)morpholine Synonym
- N-(2-Chloroethyl)morpholine Synonym
- Morpholinoethyl chloride Synonym
- β-Morpholinoethyl chloride Synonym
- 2-Morpholinoethyl chloride Synonym
- 2-Morpholino-1-chloroethane Synonym
- β-Chloroethylmorpholine Synonym
- 1-Chloro-2-morpholinoethane Synonym
- 2-(4-Morpholinyl)ethyl chloride Synonym
- 1-Morpholino-2-chloroethane Synonym
- N-(Chloroethyl)morpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.62 g/mol | CAS Common Chemistry |
| 149.62099999999998 g/mol | RDKit | |
| 149.621 g/mol | RDKit | |
| 149.618 g/mol | chempirical lib | |
| Canonical SMILES | ClCCN1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12ClNO/c7-1-2-8-3-5-9-6-4-8/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAPMTSHEXFEPSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2-Chloroethyl)morpholine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.5574 | RDKit |
| Molar Refractivity | 37.979000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 149.060741684 g/mol | RDKit |
| Boiling Point | 93-94 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
20
0 ppm
| 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
Related
Related molecules
Other compounds with formula C6H12ClNO.
