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Molecule
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 Mass
- 145.55 g/mol
Identifiers
CAS Registry Number
39499-34-8
SMILES
Cc1cc(C(=O)Cl)no1
InChI Key
XMVNMWDLOGSUSM-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3
Names and Synonyms
- 5-Methyl-3-Isoxazolecarbonyl Chloride Synonym
- 3-Isoxazolecarbonyl chloride, 5-methyl- Synonym
- 5-Methyl-3-isoxazolecarbonyl chloride Synonym
- 5-Methylisoxazol-3-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.55 g/mol | CAS Common Chemistry |
| 145.545 g/mol | RDKit | |
| 145.542 g/mol | chempirical lib | |
| 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 |
| 1.362 | RDKit | |
| Molar Refractivity | 31.42349999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 144.993056048 g/mol | RDKit |
| Boiling Point | 88 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 145.55 g/mol. Edit any field — others recompute live.
