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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 Mass:
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
Key Properties
Boiling Point
110-111 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
42-44 °C
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 | 133.15 g/mol | CAS Common Chemistry |
| 133.052763844 g/mol | RDKit | |
| Boiling Point | 110-111 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | N1=COC=2C=CC(=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBIAVBGIRDRQLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-44 °C | CAS Common Chemistry |
| Name | 5-Methylbenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.13622 | RDKit |
| Molar Refractivity | 38.74600000000001 | RDKit |
