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Molecule
3-Isoxazolamine
CAS: 1750-42-1 · C3H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1750-42-1
- Molecular Formula
- C3H4N2O
- Molecular Mass
- 84.08 g/mol
Identifiers
CAS Registry Number
1750-42-1
SMILES
N=c1cco[nH]1
InChI Key
RHFWLPWDOYJEAL-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.08 g/mol | CAS Common Chemistry |
| 84.078 g/mol | RDKit | |
| Canonical SMILES | N=1OC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=RHFWLPWDOYJEAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 3-Isoxazolamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.78 Ų | RDKit |
| LogP | 0.08717000000000008 | RDKit |
| 0.0872 | RDKit | |
| Molar Refractivity | 18.9134 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.032362748 g/mol | RDKit |
| Boiling Point | 101 °C @ 10 Torr | CAS Common Chemistry |
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
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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 = 84.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2O.
