Back to Search
4-(Chloromethyl)-3,5-Dimethylisoxazole
CAS: 19788-37-5 | C6H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19788-37-5
Molecular Formula:
C6H8ClNO
Molecular Mass:
145.59 g/mol
Names and Synonyms:
4-(Chloromethyl)-3,5-Dimethylisoxazole
Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
4-(Chloromethyl)-3,5-dimethylisoxazole
3,5-Dimethyl-4-chloromethylisoxazole
(3,5-Dimethylisoxazol-4-yl)methyl chloride
Identifiers:
SMILES:
Cc1noc(C)c1CCl
InChI:
InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
Key Properties
Boiling Point
87-88 °C @ Press: 8 Torr
CAS Common Chemistry
Density
1.17 g/cm³
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 | 145.59 g/mol | CAS Common Chemistry |
| 145.589 g/mol | RDKit | |
| 145.029441556 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.173 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 87-88 °C @ Press: 8 Torr | 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 |
| Molar Refractivity | 35.534000000000006 | RDKit |
