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Molecule
2-Methylbenzoxazole
CAS: 95-21-6 · C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95-21-6
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
95-21-6
SMILES
Cc1nc2ccccc2o1
InChI Key
DQSHFKPKFISSNM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
Names and Synonyms
- 2-Methylbenzoxazole Synonym
- Benzoxazole, 2-methyl- Synonym
- 2-Methylbenzoxazole Synonym
- 2-Methyl-1,3-benzoxazole Synonym
- NSC 3824 Synonym
- 2-Methylbenzo[d]oxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999995 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1294 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 200.5 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=2C=CC=CC2OC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQSHFKPKFISSNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9.5 °C | CAS Common Chemistry |
| Name | 2-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 | 38.746000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 133.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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100
80
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20
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.
External Resources
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MW = 133.15 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
