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2,5,6-Trimethylbenzoxazole
CAS: 19219-98-8 | C10H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19219-98-8
Molecular Formula:
C10H11NO
Molecular Mass:
161.20 g/mol
Names and Synonyms:
2,5,6-Trimethylbenzoxazole
Benzoxazole, 2,5,6-trimethyl-
2,5,6-Trimethylbenzoxazole
NSC 73186
2,5,6-Trimethylbenzo[d]oxazole
2,5,6-Trimethyl-1,3-benzoxazole
Identifiers:
SMILES:
Cc1nc2cc(C)c(C)cc2o1
InChI:
InChI=1S/C10H11NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
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 | 161.20 g/mol | CAS Common Chemistry |
| 161.20399999999998 g/mol | RDKit | |
| 161.084063972 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=C(C(=CC2OC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PDVDINPEWGXOHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5,6-Trimethylbenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 2.7530600000000014 | RDKit |
| Molar Refractivity | 48.22000000000002 | RDKit |
