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Molecule
1-Aziridineethanol
CAS: 1072-52-2 · C4H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1072-52-2
- Molecular Formula
- C4H9NO
- Molecular Mass
- 87.12 g/mol
Identifiers
CAS Registry Number
1072-52-2
SMILES
OCCN1CC1
InChI Key
VYONOYYDEFODAJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2
Names and Synonyms
- 1-Aziridineethanol Systematic Name
- 1-Aziridineethanol Synonym
- 1-(2-Hydroxyethyl)ethylenimine Synonym
- N-(2-Hydroxyethyl)aziridine Synonym
- N-(2-Hydroxyethyl)ethylenimine Synonym
- N-(β-Hydroxyethyl)aziridine Synonym
- 2-(Aziridin-1-yl)ethanol Synonym
- NSC 50209 Synonym
- 1-(2-Hydroxylethyl)aziridine Synonym
- 2-(Aziridin-1-yl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.12 g/mol | CAS Common Chemistry |
| 87.122 g/mol | RDKit | |
| Canonical SMILES | OCCN1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYONOYYDEFODAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Aziridineethanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.240000000000002 Ų | RDKit |
| 23.24 Ų | RDKit | |
| LogP | -0.7057000000000002 | RDKit |
| -0.7057 | RDKit | |
| Molar Refractivity | 23.52579999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 87.068413908 g/mol | RDKit |
| Boiling Point | 154-156 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 87.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO.
