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2H-1,4-Benzoxazin-3(4H)-One
CAS: 5466-88-6 | C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5466-88-6
Molecular Formula:
C8H7NO2
Molecular Weight:
149.14899999999994 g/mol
Names and Synonyms:
2H-1,4-Benzoxazin-3(4H)-One
2H-1,4-Benzoxazin-3-ol
3,4-Dihydro-2H-1,4-benzoxazin-3-one
4H-1,4-Benzoxazin-3-one
3,4-Dihydro-1H-benzo[b][1,4]oxazine-3-one
2H-Benzo[b][1,4]oxazin-3(4H)-one
NSC 26354
3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine
4H-Benzo[1,4]oxazin-3-one
2,3-Dihydro-3-oxo-4H-1,4-benzoxazine
2H-1,4-Benzoxazin-3-one
2H-1,4-Benzoxazin-3(4H)-one
Identifiers:
SMILES:
OC1=Nc2ccccc2OC1
InChI:
InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | O=C1NC=2C=CC=CC2OC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=QRCGFTXRXYMJOS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 172-173 °C None | Legacy Database |
| cas-name | 2H-1,4-Benzoxazin-3(4H)-one None | Legacy Database |
| LogP | 1.667 | RDKit |
| molecular_mass | 149.15 g/mol | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.14899999999994 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.660800000000016 | RDKit |
