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5-Methyl-3-Isoxazolecarbonyl Chloride
CAS: 39499-34-8 | C5H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39499-34-8
Molecular Formula:
C5H4ClNO2
Molecular Weight:
145.545 g/mol
Names and Synonyms:
5-Methyl-3-Isoxazolecarbonyl Chloride
3-Isoxazolecarbonyl chloride, 5-methyl-
5-Methyl-3-isoxazolecarbonyl chloride
5-Methylisoxazol-3-carbonyl chloride
Identifiers:
SMILES:
Cc1cc(C(=O)Cl)no1
InChI:
InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3
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
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.42349999999999 | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 145.55 g/mol | Legacy Database |
| cas-boiling-point | 88 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C1=NOC(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XMVNMWDLOGSUSM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Methyl-3-isoxazolecarbonyl chloride None | Legacy Database |
| LogP | 1.36202 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.545 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.993056048 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.1 Ų | RDKit |
