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2,1,3-Benzoxadiazole
CAS: 273-09-6 | C6H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
273-09-6
Molecular Formula:
C6H4N2O
Molecular Weight:
120.11099999999999 g/mol
Names and Synonyms:
2,1,3-Benzoxadiazole
2,1,3-Benzoxadiazole
Benzofurazan
2-Oxa-1,3-diaza-2H-isoindene
Benzo-2,1,3-oxadiazole
Benzo[c][1,2,5]oxadiazole
Identifiers:
SMILES:
c1ccc2nonc2c1
InChI:
InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.11 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| cas-canonical-smile | N=1ON=C2C=CC=CC12 None | Legacy Database |
| cas-density | 1.1550 g/cm3 @ Temp: 65 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=AWBOSXFRPFZLOP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 53 °C None | Legacy Database |
| cas-name | 2,1,3-Benzoxadiazole None | Legacy Database |
| LogP | 1.2228 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.11099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.032362748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.92 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.80399999999999 | RDKit |
