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Molecule
O-Allylhydroxylamine Hydrochloride
CAS: 38945-21-0 · C3H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38945-21-0
- Molecular Formula
- C3H8ClNO
- Molecular Mass
- 109.56 g/mol
Identifiers
CAS Registry Number
38945-21-0
SMILES
C=CCON.Cl
InChI Key
XIQUJVRFXPBMHS-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO.ClH/c1-2-3-5-4;/h2H,1,3-4H2;1H
Names and Synonyms
- O-Allylhydroxylamine Hydrochloride Synonym
- Hydroxylamine, O-2-propenyl-, hydrochloride Synonym
- (Allyloxy)amine hydrochloride Synonym
- O-Allylhydroxylamine hydrochloride Synonym
- O-2-Propenylhydroxylamine hydrochloride Synonym
- 3-(Aminooxy)prop-1-ene hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.56 g/mol | CAS Common Chemistry |
| 109.556 g/mol | RDKit | |
| 109.553 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 109.029441556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 109.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8ClNO.
