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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 Mass:
99.09 g/mol
Names and Synonyms:
3-Hydroxy-5-Methylisoxazole
3(2H)-Isoxazolone, 5-methyl-
3-Isoxazolol, 5-methyl-
5-Methyl-3(2H)-isoxazolone
3-Hydroxy-5-methylisoxazole
Tachigaren
5-Methyl-3-hydroxyisoxazole
Hymexazole
Hymexazol
F 319 (fungicide)
Hydroxyisoxazole (pesticide)
Butsid
Bucid
Hydroxyisoxazole
F 319
NSC 217971
5-Methylisoxazol-3-ol
5-Methyl-1,2-oxazol-3-ol
Identifiers:
SMILES:
Cc1cc(O)no1
InChI:
InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
Key Properties
Melting Point
86.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.089 g/mol | RDKit | |
| 99.0320284 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 |
| LogP | 0.6886199999999998 | RDKit |
| Molar Refractivity | 22.90479999999999 | RDKit |
