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5-Methyl-3-Isoxazolecarbonyl Chloride
CAS: 39499-34-8 | C5H4ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
39499-34-8
Molecular Formula:
C5H4ClNO2
Molecular Mass:
145.55 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
Key Properties
Boiling Point
88 °C @ Press: 18 Torr
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 | 145.55 g/mol | CAS Common Chemistry |
| 145.545 g/mol | RDKit | |
| 144.993056048 g/mol | RDKit | |
| Boiling Point | 88 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=NOC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMVNMWDLOGSUSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-3-isoxazolecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.1 Ų | RDKit |
| LogP | 1.36202 | RDKit |
| Molar Refractivity | 31.42349999999999 | RDKit |
