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1-Aziridineethanol
CAS: 1072-52-2 | C4H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1072-52-2
Molecular Formula:
C4H9NO
Molecular Weight:
87.122 g/mol
Names and Synonyms:
1-Aziridineethanol
Common Name
2-(Aziridin-1-yl)ethan-1-ol
Synonym
1-(2-Hydroxylethyl)aziridine
Synonym
NSC 50209
Synonym
2-(Aziridin-1-yl)ethanol
Synonym
N-(β-Hydroxyethyl)aziridine
Synonym
N-(2-Hydroxyethyl)ethylenimine
Synonym
N-(2-Hydroxyethyl)aziridine
Synonym
1-(2-Hydroxyethyl)ethylenimine
Synonym
1-Aziridineethanol
Synonym
Identifiers:
SMILES:
OCCN1CC1
InChI:
InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.122 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.240000000000002 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7057000000000002 | RDKit |
| molecular_mass | 87.12 g/mol | Legacy Database |
| cas-boiling-point | 154-156 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCN1CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VYONOYYDEFODAJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Aziridineethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.52579999999999 | RDKit |