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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
Names and Synonyms:
Azetidine, 3-(Methoxymethyl)-, Hydrochloride (1:1)
Azetidine, 3-(methoxymethyl)-, hydrochloride (1:1)
3-Methoxymethylazetidine hydrochloride
Identifiers:
SMILES:
COCC1CNC1.Cl
InChI:
InChI=1S/C5H11NO.ClH/c1-7-4-5-2-6-3-5;/h5-6H,2-4H2,1H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.61 g/mol | CAS Common Chemistry |
| 137.61000000000004 g/mol | RDKit | |
| 137.060741684 g/mol | RDKit | |
| 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 |
| LogP | 0.27399999999999985 | RDKit |
| Molar Refractivity | 35.4837 | RDKit |
