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O-Allylhydroxylamine Hydrochloride
CAS: 38945-21-0 | C3H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38945-21-0
Molecular Formula:
C3H8ClNO
Molecular Weight:
109.556 g/mol
Names and Synonyms:
O-Allylhydroxylamine Hydrochloride
Hydroxylamine, O-2-propenyl-, hydrochloride
(Allyloxy)amine hydrochloride
O-Allylhydroxylamine hydrochloride
O-2-Propenylhydroxylamine hydrochloride
3-(Aminooxy)prop-1-ene hydrochloride
Identifiers:
SMILES:
C=CCON.Cl
InChI:
InChI=1S/C3H7NO.ClH/c1-2-3-5-4;/h2H,1,3-4H2;1H
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 |
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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 | 109.556 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.029441556 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 | 35.25 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4845 | RDKit |
| molecular_mass | 109.56 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O(N)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO.ClH/c1-2-3-5-4;/h2H,1,3-4H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=XIQUJVRFXPBMHS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 172 °C (decomp) None | Legacy Database |
| cas-name | O-Allylhydroxylamine hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.584399999999995 | RDKit |
