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Molecule
Azetidine
CAS: 503-29-7 · C3H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503-29-7
- Molecular Formula
- C3H7N
- Molecular Mass
- 57.10 g/mol
Identifiers
CAS Registry Number
503-29-7
SMILES
C1CNC1
InChI Key
HONIICLYMWZJFZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
Names and Synonyms
- Azetidine Common Name
- Azetidine Synonym
- Azacyclobutane Synonym
- Azete, tetrahydro- Synonym
- Trimethylenimine Synonym
- 1,3-Propylenimine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 57.10 g/mol | CAS Common Chemistry |
| 57.096 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8412 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azetidine | CAS Common Chemistry |
| Boiling Point | 63 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HONIICLYMWZJFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45.3 °C | CAS Common Chemistry |
| Name | Azetidine | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | -0.02030000000000004 | RDKit |
| -0.0203 | RDKit | |
| Molar Refractivity | 17.4867 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 57.057849223999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 57.10 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7N.
