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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 Weight:
145.589 g/mol
Names and Synonyms:
4-(Chloromethyl)-3,5-Dimethylisoxazole
(3,5-Dimethylisoxazol-4-yl)methyl chloride
3,5-Dimethyl-4-chloromethylisoxazole
4-(Chloromethyl)-3,5-dimethylisoxazole
Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
Identifiers:
SMILES:
Cc1noc(C)c1CCl
InChI:
InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.589 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.029441556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 26.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.03024 | RDKit |
| molecular_mass | 145.59 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| cas-boiling-point | 87-88 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | ClCC=1C(=NOC1C)C None | Legacy Database |
| cas-density | 1.173 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NIFAUKBQIAURIM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-(Chloromethyl)-3,5-dimethylisoxazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.534000000000006 | RDKit |
