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2,5-Dimethylbenzoxazole
CAS: 5676-58-4 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5676-58-4
Molecular Formula:
C9H9NO
Molecular Weight:
147.17700000000002 g/mol
Names and Synonyms:
2,5-Dimethylbenzoxazole
Benzoxazole, 2,5-dimethyl-
2,5-Dimethylbenzoxazole
NSC 93785
2,5-Dimethyl-1,3-benzoxazole
2,5-Dimethylbenzo[d]oxazole
Identifiers:
SMILES:
Cc1ccc2oc(C)nc2c1
InChI:
InChI=1S/C9H9NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,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 | 147.17700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.4446400000000006 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-boiling-point | 218.5 °C None | Legacy Database |
| cas-canonical-smile | N=1C=2C=C(C=CC2OC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XVQGFGKAPKEUFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 218-220 °C None | Legacy Database |
| cas-name | 2,5-Dimethylbenzoxazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.48300000000001 | RDKit |
