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Molecule
2-Methyl-5-Phenylbenzoxazole
CAS: 61931-68-8 · C14H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61931-68-8
- Molecular Formula
- C14H11NO
- Molecular Mass
- 209.25 g/mol
Identifiers
CAS Registry Number
61931-68-8
SMILES
Cc1nc2cc(-c3ccccc3)ccc2o1
InChI Key
CHZDPBVCBBQQRP-UHFFFAOYSA-N
InChI
InChI=1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
Names and Synonyms
- 2-Methyl-5-Phenylbenzoxazole Synonym
- Benzoxazole, 2-methyl-5-phenyl- Synonym
- 2-Methyl-5-phenylbenzoxazole Synonym
- 5-Phenyl-2-methylbenzoxazole Synonym
- 2-Methyl-5-phenylbenzo[d]oxazole Synonym
- 2-Methyl-5-phenyl-1,3-benzoxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.25 g/mol | CAS Common Chemistry |
| 209.248 g/mol | RDKit | |
| Canonical SMILES | N=1C2=CC(=CC=C2OC1C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHZDPBVCBBQQRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.2-61.4 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-phenylbenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.03 Ų | RDKit |
| LogP | 3.8032200000000014 | RDKit |
| 3.8032 | RDKit | |
| Molar Refractivity | 64.18200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 209.084063972 g/mol | RDKit |
| Boiling Point | 158 °C @ 2-3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 209.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11NO.
