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Molecule
2-(2-Hydroxyphenyl)Benzoxazole
CAS: 835-64-3 · C13H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 835-64-3
- Molecular Formula
- C13H9NO2
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
835-64-3
SMILES
Oc1ccccc1-c1nc2ccccc2o1
InChI Key
GHGZVWOTJDLREY-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H
Names and Synonyms
- 2-(2-Hydroxyphenyl)Benzoxazole Synonym
- Phenol, 2-(2-benzoxazolyl)- Synonym
- Phenol, o-2-benzoxazolyl- Synonym
- 2-(2-Benzoxazolyl)phenol Synonym
- 2-(o-Hydroxyphenyl)benzoxazole Synonym
- 2-(2-Hydroxyphenyl)benzoxazole Synonym
- 2-(2′-Hydroxyphenyl)benzoxazole Synonym
- o-2-Benzoxazolylphenol Synonym
- HBO Synonym
- NSC 403545 Synonym
- NSC 5423 Synonym
- 2-(1,3-Benzoxazol-2-yl)phenol Synonym
- 2-(2′-Hydroxyphenyl)-2-benzoxazoline Synonym
- 2-(2′-Hydroxylphenyl)benzoxazole Synonym
- Luminor Light-Green 496T Synonym
- 2-(Benzo[d]oxazol-2-yl)phenol Synonym
- 2-Benzooxazol-2-yl-phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| Boiling Point | 338 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1C2=NC=3C=CC=CC3O2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H | CAS Common Chemistry |
| InChI Key | InChIKey=GHGZVWOTJDLREY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123.5 °C | CAS Common Chemistry |
| Name | 2-(2-Hydroxyphenyl)benzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
| 46.26 Ų | RDKit | |
| 41.82 Ų | chempirical lib | |
| LogP | 3.200400000000001 | RDKit |
| 3.2004 | RDKit | |
| Molar Refractivity | 61.10980000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 211.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NO2.
