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Molecule
3-Hydroxyazetidine Hydrochloride
CAS: 18621-18-6 · C3H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18621-18-6
- Molecular Formula
- C3H8ClNO
- Molecular Mass
- 109.56 g/mol
Identifiers
CAS Registry Number
18621-18-6
SMILES
Cl.OC1CNC1
InChI Key
UQUPQEUNHVVNKW-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO.ClH/c5-3-1-4-2-3;/h3-5H,1-2H2;1H
Names and Synonyms
- 3-Hydroxyazetidine Hydrochloride Systematic Name
- 3-Azetidinol, hydrochloride (1:1) Synonym
- 3-Azetidinol, hydrochloride Synonym
- 3-Hydroxyazetidine hydrochloride Synonym
- Azetidine-3-ol hydrochloride Synonym
- Azetidin-3-ol hydrochloride Synonym
- 3-Hydroxyazetedine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.56 g/mol | CAS Common Chemistry |
| 109.55600000000001 g/mol | RDKit | |
| 109.556 g/mol | RDKit | |
| 109.553 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO.ClH/c5-3-1-4-2-3;/h3-5H,1-2H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UQUPQEUNHVVNKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °C | CAS Common Chemistry |
| Name | 3-Hydroxyazetidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | -0.6277000000000001 | RDKit |
| -0.6277 | RDKit | |
| Molar Refractivity | 26.124499999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 109.029441556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 109.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8ClNO.
