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Molecule
4-(3-Chloropropyl)Morpholine Hydrochloride
CAS: 57616-74-7 · C7H15Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57616-74-7
- Molecular Formula
- C7H15Cl2NO
- Molecular Mass
- 200.11 g/mol
Identifiers
CAS Registry Number
57616-74-7
SMILES
Cl.ClCCCN1CCOCC1
InChI Key
PQECODMSWJOUAT-UHFFFAOYSA-N
InChI
InChI=1S/C7H14ClNO.ClH/c8-2-1-3-9-4-6-10-7-5-9;/h1-7H2;1H
Names and Synonyms
- 4-(3-Chloropropyl)Morpholine Hydrochloride Systematic Name
- Morpholine, 4-(3-chloropropyl)-, hydrochloride (1:1) Synonym
- Morpholine, 4-(3-chloropropyl)-, hydrochloride Synonym
- Morpholinopropyl chloride hydrochloride Synonym
- 4-(3-Chloropropyl)morpholine hydrochloride Synonym
- 3-(Morpholino)propyl chloride hydrochloride Synonym
- N-(3-Chloropropyl)morpholine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.11 g/mol | CAS Common Chemistry |
| 200.10899999999995 g/mol | RDKit | |
| 200.109 g/mol | RDKit | |
| 200.103 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCCN1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14ClNO.ClH/c8-2-1-3-9-4-6-10-7-5-9;/h1-7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PQECODMSWJOUAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(3-Chloropropyl)morpholine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 1.3692999999999997 | RDKit |
| 1.3693 | RDKit | |
| Molar Refractivity | 49.84400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 199.05306946 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 200.11 g/mol. Edit any field — others recompute live.
