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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 Mass:
148.12 g/mol
Names and Synonyms:
2,1,3-Benzoxadiazole-4-Carboxaldehyde
2,1,3-Benzoxadiazole-4-carboxaldehyde
4-Benzofurazancarboxaldehyde
4-Formyl-2,1,3-benzoxadiazole
4-Benzofurazanylcarboxaldehyde
2,1,3-Benzoxadiazole-4-aldehyde
2,1,3-Benzoxadiazole-4-carbaldehyde
Benzo[c][1,2,5]oxadiazole-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
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 | 148.12 g/mol | CAS Common Chemistry |
| 148.12099999999998 g/mol | RDKit | |
| 148.027277368 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=CC2=NON=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YBBRQAXNTWMMFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.99 Ų | RDKit |
| LogP | 1.0352999999999999 | RDKit |
| Molar Refractivity | 37.191500000000005 | RDKit |
