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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 Mass:
109.56 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
Key Properties
Melting Point
172 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.56 g/mol | CAS Common Chemistry |
| 109.556 g/mol | RDKit | |
| 109.029441556 g/mol | RDKit | |
| Canonical SMILES | Cl.O(N)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO.ClH/c1-2-3-5-4;/h2H,1,3-4H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XIQUJVRFXPBMHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172 °C (decomp) | CAS Common Chemistry |
| Name | O-Allylhydroxylamine hydrochloride | 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 | 35.25 Ų | RDKit |
| LogP | 0.4845 | RDKit |
| Molar Refractivity | 27.584399999999995 | RDKit |
