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Azetidine
CAS: 503-29-7 | C3H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-29-7
Molecular Formula:
C3H7N
Molecular Weight:
57.096 g/mol
Names and Synonyms:
Azetidine
Common Name
1,3-Propylenimine
Synonym
Trimethylenimine
Synonym
Azete, tetrahydro-
Synonym
Azacyclobutane
Synonym
Azetidine
Synonym
Identifiers:
SMILES:
C1CNC1
InChI:
InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 57.10 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Azetidine None | Legacy Database |
| cas-boiling-point | 63 °C None | Legacy Database |
| cas-canonical-smile | N1CCC1 None | Legacy Database |
| cas-density | 0.8412 g/cm3 @ Temp: 24 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HONIICLYMWZJFZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -45.3 °C None | Legacy Database |
| cas-name | Azetidine None | Legacy Database |
| wikipedia-name | Azetidine None | Legacy Database |
| LogP | -0.02030000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 57.096 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 57.057849223999995 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.4867 | RDKit |