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2,1,3-Benzoxadiazole-4-Carboxaldehyde
CAS: 32863-32-4 | C7H4N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32863-32-4
Molecular Formula:
C7H4N2O2
Molecular Weight:
148.12099999999998 g/mol
Names and Synonyms:
2,1,3-Benzoxadiazole-4-Carboxaldehyde
Benzo[c][1,2,5]oxadiazole-4-carboxaldehyde
2,1,3-Benzoxadiazole-4-carbaldehyde
2,1,3-Benzoxadiazole-4-aldehyde
4-Benzofurazanylcarboxaldehyde
4-Formyl-2,1,3-benzoxadiazole
4-Benzofurazancarboxaldehyde
2,1,3-Benzoxadiazole-4-carboxaldehyde
Identifiers:
SMILES:
O=Cc1cccc2nonc12
InChI:
InChI=1S/C7H4N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 |
|---|---|---|
| molecular_mass | 148.12 g/mol | Legacy Database |
| cas-canonical-smile | O=CC1=CC=CC2=NON=C21 None | Legacy Database |
| cas-inchi | InChI=1S/C7H4N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=YBBRQAXNTWMMFZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,1,3-Benzoxadiazole-4-carboxaldehyde None | Legacy Database |
| LogP | 1.0352999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.12099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.027277368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.99 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.191500000000005 | RDKit |
