Back to Search
Molecule
3-Hydroxy-5-Methylisoxazole
CAS: 10004-44-1 · C4H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10004-44-1
- Molecular Formula
- C4H5NO2
- Molecular Mass
- 99.09 g/mol
Identifiers
CAS Registry Number
10004-44-1
SMILES
Cc1cc(O)no1
InChI Key
KGVPNLBXJKTABS-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
Names and Synonyms
- 3-Hydroxy-5-Methylisoxazole Systematic Name
- 3(2H)-Isoxazolone, 5-methyl- Synonym
- 3-Isoxazolol, 5-methyl- Synonym
- 5-Methyl-3(2H)-isoxazolone Synonym
- 3-Hydroxy-5-methylisoxazole Synonym
- Tachigaren Synonym
- 5-Methyl-3-hydroxyisoxazole Synonym
- Hymexazole Synonym
- Hymexazol Synonym
- F 319 (fungicide) Synonym
- Hydroxyisoxazole (pesticide) Synonym
- Butsid Synonym
- Bucid Synonym
- Hydroxyisoxazole Synonym
- F 319 Synonym
- NSC 217971 Synonym
- 5-Methylisoxazol-3-ol Synonym
- 5-Methyl-1,2-oxazol-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.089 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(ON1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=KGVPNLBXJKTABS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86.5 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-5-methylisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
| 46.26 Ų | RDKit | |
| 41.82 Ų | chempirical lib | |
| LogP | 0.6886199999999998 | RDKit |
| 0.6886 | RDKit | |
| Molar Refractivity | 22.90479999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 99.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 99.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO2.
