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Molecule
2(3H)-Benzoxazolone
CAS: 59-49-4 · C7H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59-49-4
- Molecular Formula
- C7H5NO2
- Molecular Mass
- 135.12 g/mol
Identifiers
CAS Registry Number
59-49-4
SMILES
Oc1nc2ccccc2o1
InChI Key
ASSKVPFEZFQQNQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Names and Synonyms
- 2(3H)-Benzoxazolone Synonym
- 2(3H)-Benzoxazolone Synonym
- 2-Benzoxazolinone Synonym
- Carbamic acid, (2-hydroxyphenyl)-, γ-lactone Synonym
- 2-Benzoxazolol Synonym
- 2-Hydroxybenzoxazole Synonym
- 2(3H)-Benzoxazolinone Synonym
- 1,3-Benzoxazol-2(3H)-one Synonym
- NSC 3812 Synonym
- 2-Oxo-2,3-dihydrobenzoxazole Synonym
- Benzo[d]oxazol-2(3H)-one Synonym
- 1,2-Dihydrobenzoxazol-2-one Synonym
- 2,3-Dihydro-1,3-benzoxazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.12 g/mol | CAS Common Chemistry |
| 135.12199999999996 g/mol | RDKit | |
| 135.122 g/mol | RDKit | |
| Boiling Point | 335 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ASSKVPFEZFQQNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 2(3H)-Benzoxazolone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
| 46.26 Ų | RDKit | |
| 41.82 Ų | chempirical lib | |
| LogP | 1.5333999999999999 | RDKit |
| 1.5334 | RDKit | |
| Molar Refractivity | 35.67380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 135.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO2.
