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Azetidine, 3-(Methoxymethyl)-, Hydrochloride (1:1)
CAS: 942308-06-7 | C5H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 942308-06-7
- Molecular Formula
- C5H12ClNO
- Molecular Mass
- 137.61 g/mol
Identifiers
CAS Registry Number
942308-06-7
SMILES
COCC1CNC1.Cl
InChI Key
PPXSXGZXOLBWJR-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO.ClH/c1-7-4-5-2-6-3-5;/h5-6H,2-4H2,1H3;1H
Names and Synonyms
- Azetidine, 3-(Methoxymethyl)-, Hydrochloride (1:1) Systematic Name
- Azetidine, 3-(methoxymethyl)-, hydrochloride (1:1) Synonym
- 3-Methoxymethylazetidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.61 g/mol | CAS Common Chemistry |
| 137.61000000000004 g/mol | RDKit | |
| 137.607 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C)CC1CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO.ClH/c1-7-4-5-2-6-3-5;/h5-6H,2-4H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PPXSXGZXOLBWJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Azetidine, 3-(methoxymethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 0.27399999999999985 | RDKit |
| 0.274 | RDKit | |
| Molar Refractivity | 35.4837 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 137.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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