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Molecule
5-Methylbenzoxazole
CAS: 10531-78-9 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10531-78-9
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
10531-78-9
SMILES
Cc1ccc2ocnc2c1
InChI Key
UBIAVBGIRDRQLD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3
Names and Synonyms
- 5-Methylbenzoxazole Synonym
- Benzoxazole, 5-methyl- Synonym
- 5-Methylbenzoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 134.158 g/mol | chempirical lib | |
| 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 |
| 2.1362 | RDKit | |
| Molar Refractivity | 38.74600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 133.052763844 g/mol | RDKit |
| Boiling Point | 110-111 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
