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Molecule
4-(Chloromethyl)-3,5-Dimethylisoxazole
CAS: 19788-37-5 · C6H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19788-37-5
- Molecular Formula
- C6H8ClNO
- Molecular Mass
- 145.59 g/mol
Identifiers
CAS Registry Number
19788-37-5
SMILES
Cc1noc(C)c1CCl
InChI Key
NIFAUKBQIAURIM-UHFFFAOYSA-N
InChI
InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
Names and Synonyms
- 4-(Chloromethyl)-3,5-Dimethylisoxazole Systematic Name
- Isoxazole, 4-(chloromethyl)-3,5-dimethyl- Synonym
- 4-(Chloromethyl)-3,5-dimethylisoxazole Synonym
- 3,5-Dimethyl-4-chloromethylisoxazole Synonym
- (3,5-Dimethylisoxazol-4-yl)methyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.59 g/mol | CAS Common Chemistry |
| 145.589 g/mol | RDKit | |
| 146.594 g/mol | chempirical lib | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.173 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCC=1C(=NOC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIFAUKBQIAURIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Chloromethyl)-3,5-dimethylisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 2.03024 | RDKit |
| 2.0302 | RDKit | |
| Molar Refractivity | 35.534000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 145.029441556 g/mol | RDKit |
| Boiling Point | 87-88 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 145.59 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8ClNO.
