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Hydroxyurethane
CAS: 589-41-3 | C3H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-41-3
Molecular Formula:
C3H7NO3
Molecular Weight:
105.09299999999999 g/mol
Names and Synonyms:
Hydroxyurethane
N-Carbethoxyhydroxylamine
Ethyl N-hydroxycarbamate
SQ 16819
N-Hydroxyurethane
Hydroxyurethane
Hydroxycarbamic acid ethyl ester
NSC-83629
NSC-71045
Carbamic acid, hydroxy-, ethyl ester
Carbamic acid, N-hydroxy-, ethyl ester
Identifiers:
SMILES:
CCOC(O)=NO
InChI:
InChI=1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 105.09299999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 105.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 62.05 Ų | RDKit |
| Physical Properties | LogP | 0.32609999999999995 | RDKit |
| molecular_mass | 105.09 g/mol | Legacy Database | |
| cas-boiling-point | 113-116 °C @ Press: 3 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OCC)NO | Legacy Database | |
| cas-inchi | InChI=1S/C3H7NO3/c1-2-7-3(5)4-6/h6H,2H2,1H3,(H,4,5) | Legacy Database | |
| cas-inchi-key | InChIKey=VGEWEGHHYWGXGG-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Hydroxyurethane | Legacy Database | |
| Molar | Molar Refractivity | 23.476299999999995 | RDKit |
