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3-Isoxazolamine
CAS: 1750-42-1 | C3H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1750-42-1
Molecular Formula:
C3H4N2O
Molecular Weight:
84.078 g/mol
Names and Synonyms:
3-Isoxazolamine
Synonym
1,2-Oxazol-3-amine
Synonym
3-Isoxazolamine
Synonym
Isoxazole, 3-amino-
Synonym
3-Aminoisoxazole
Synonym
3-Isoxazolylamine
Synonym
3-Amino-1,2-oxazole
Synonym
Identifiers:
SMILES:
N=c1cco[nH]1
InChI:
InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 84.08 g/mol | Legacy Database |
| cas-boiling-point | 101 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | N=1OC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=RHFWLPWDOYJEAL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 148-150 °C @ Solvent: Diethyl ether, Ligroine None | Legacy Database |
| cas-name | 3-Isoxazolamine None | Legacy Database |
| LogP | 0.08717000000000008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.078 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.032362748 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.9134 | RDKit |