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Carboxymethoxylamine Hemihydrochloride
CAS: 2921-14-4 | C2H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2921-14-4
Molecular Formula:
C2H6ClNO3
Molecular Weight:
127.52699999999999 g/mol
Names and Synonyms:
Carboxymethoxylamine Hemihydrochloride
Aminooxyacetic acid hemichloride
Carboxymethoxylamine hemihydrochloride
O-Carboxymethylhydroxylamine hemihydrochloride
Carboxymethoxyamine hemihydrochloride
Aminooxyacetic acid hemihydrochloride
Acetic acid, (aminooxy)-, hemihydrochloride
Acetic acid, (aminooxy)-, hydrochloride (2:1)
Acetic acid, 2-(aminooxy)-, hydrochloride (2:1)
Identifiers:
SMILES:
Cl.NOCC(=O)O
InChI:
InChI=1S/C2H5NO3.ClH/c3-6-1-2(4)5;/h1,3H2,(H,4,5);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 |
|---|
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 | 127.52699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.003620732 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 72.55 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6169000000000002 | RDKit |
| molecular_mass | 127.53 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(O)CON None | Legacy Database |
| cas-inchi | InChI=1S/C2H5NO3.ClH/c3-6-1-2(4)5;/h1,3H2,(H,4,5);1H None | Legacy Database |
| cas-inchi-key | InChIKey=IXMIEQPWCAPGKV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150-151 °C (decomp) None | Legacy Database |
| cas-name | Carboxymethoxylamine hemihydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.0232 | RDKit |
