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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
Names and Synonyms:
2(3H)-Benzoxazolone
2(3H)-Benzoxazolone
2-Benzoxazolinone
Carbamic acid, (2-hydroxyphenyl)-, γ-lactone
2-Benzoxazolol
2-Hydroxybenzoxazole
2(3H)-Benzoxazolinone
1,3-Benzoxazol-2(3H)-one
NSC 3812
2-Oxo-2,3-dihydrobenzoxazole
Benzo[d]oxazol-2(3H)-one
1,2-Dihydrobenzoxazol-2-one
2,3-Dihydro-1,3-benzoxazol-2-one
Identifiers:
SMILES:
Oc1nc2ccccc2o1
InChI:
InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Key Properties
Boiling Point
335 °C
CAS Common Chemistry
Melting Point
138 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.12 g/mol | CAS Common Chemistry |
| 135.12199999999996 g/mol | RDKit | |
| 135.0320284 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 |
| LogP | 1.5333999999999999 | RDKit |
| Molar Refractivity | 35.67380000000001 | RDKit |
