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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 Weight:
99.089 g/mol
Names and Synonyms:
3-Hydroxy-5-Methylisoxazole
Hydroxyisoxazole
Hymexazol
3(2H)-Isoxazolone, 5-methyl-
NSC 217971
F 319
Bucid
F 319 (fungicide)
5-Methyl-3-hydroxyisoxazole
Tachigaren
3-Isoxazolol, 5-methyl-
3-Hydroxy-5-methylisoxazole
5-Methylisoxazol-3-ol
Hydroxyisoxazole (pesticide)
5-Methyl-1,2-oxazol-3-ol
Butsid
Hymexazole
5-Methyl-3(2H)-isoxazolone
Identifiers:
SMILES:
Cc1cc(O)no1
InChI:
InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
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 | 99.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(ON1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=KGVPNLBXJKTABS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 86.5 °C None | Legacy Database |
| cas-name | 3-Hydroxy-5-methylisoxazole None | Legacy Database |
| LogP | 0.6886199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.089 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.0320284 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 | 1 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 | 46.260000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.90479999999999 | RDKit |
