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Molecule
2-Phenylbenzoxazole
CAS: 833-50-1 · C13H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 833-50-1
- Molecular Formula
- C13H9NO
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
833-50-1
SMILES
c1ccc(-c2nc3ccccc3o2)cc1
InChI Key
FIISKTXZUZBTRC-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
Names and Synonyms
- 2-Phenylbenzoxazole Synonym
- Benzoxazole, 2-phenyl- Synonym
- 2-Phenylbenzoxazole Synonym
- BOP Synonym
- NSC 29105 Synonym
- NSC 406946 Synonym
- 2-Phenylbenzo[d]oxazole Synonym
- 2-Phenyl-1,3-benzoxazole Synonym
- 2-Phenyl-benzooxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.22099999999998 g/mol | RDKit | |
| 195.221 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.267 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N1=C(OC=2C=CC=CC12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=FIISKTXZUZBTRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | 2-Phenylbenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.4948000000000015 | RDKit |
| 3.4948 | RDKit | |
| Molar Refractivity | 59.44500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.068413908 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 |
|---|
200 ppm
180
160
140
120
100
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40
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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Quick conversion
MW = 195.22 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NO.
