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Molecule
N-Benzyl-3-Hydroxyazetidine
CAS: 54881-13-9 · C10H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54881-13-9
- Molecular Formula
- C10H13NO
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
54881-13-9
SMILES
OC1CN(Cc2ccccc2)C1
InChI Key
JOXQHYFVXZZGQZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO/c12-10-7-11(8-10)6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
Names and Synonyms
- N-Benzyl-3-Hydroxyazetidine Common Name
- 3-Azetidinol, 1-(phenylmethyl)- Synonym
- 1-(Phenylmethyl)-3-azetidinol Synonym
- 1-Benzyl-3-azetidinol Synonym
- N-Benzyl-3-hydroxyazetidine Synonym
- 1-Benzyl-3-hydroxyazetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.21999999999997 g/mol | RDKit | |
| Canonical SMILES | OC1CN(CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c12-10-7-11(8-10)6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JOXQHYFVXZZGQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | N-Benzyl-3-hydroxyazetidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 0.8631 | RDKit |
| Molar Refractivity | 47.725800000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 163.099714036 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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MW = 163.22 g/mol. Edit any field — others recompute live.
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