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Benzofuroxan
CAS: 480-96-6 | C6H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
480-96-6
Molecular Formula:
C6H4N2O2
Molecular Weight:
136.10999999999996 g/mol
Names and Synonyms:
Benzofuroxan
2,1,3-Benzoxadiazole, 1-oxide
Benzofurazan, 1-oxide
Benzofurazan oxide
Benzofuroxan
Benzofuroxane
Benzofurazan N-oxide
KIH 403
NSC 19930
2,1,3-Benzoxadiazol-1-ium-1-olate
3-Oxido-2,1,3-benzoxadiazol-3-ium
Identifiers:
SMILES:
[O-][n+]1onc2ccccc21
InChI:
InChI=1S/C6H4N2O2/c9-8-6-4-2-1-3-5(6)7-10-8/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.10999999999996 g/mol | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.11 g/mol | Legacy Database |
| density | 1.44 g/cm³ | Legacy Database |
| cas-canonical-smile | O=N=1ON=C2C=CC=CC21 None | Legacy Database |
| cas-density | 1.44 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H4N2O2/c9-8-6-4-2-1-3-5(6)7-10-8/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=OKEAMBAZBICIFP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 70 °C None | Legacy Database |
| cas-name | Benzofuroxan None | Legacy Database |
| LogP | 0.46120000000000005 | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 52.97 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.969 | RDKit |
