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5-Methylbenzoxazole
CAS: 10531-78-9 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10531-78-9
Molecular Formula:
C8H7NO
Molecular Weight:
133.15 g/mol
Names and Synonyms:
5-Methylbenzoxazole
Benzoxazole, 5-methyl-
5-Methylbenzoxazole
Identifiers:
SMILES:
Cc1ccc2ocnc2c1
InChI:
InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-boiling-point | 110-111 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | N1=COC=2C=CC(=CC12)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UBIAVBGIRDRQLD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42-44 °C None | Legacy Database |
| cas-name | 5-Methylbenzoxazole None | Legacy Database |
| LogP | 2.13622 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.15 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.74600000000001 | RDKit |
