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Molecule
2,1,3-Benzoxadiazole
CAS: 273-09-6 · C6H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 273-09-6
- Molecular Formula
- C6H4N2O
- Molecular Mass
- 120.11 g/mol
Identifiers
CAS Registry Number
273-09-6
SMILES
c1ccc2nonc2c1
InChI Key
AWBOSXFRPFZLOP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
Names and Synonyms
- 2,1,3-Benzoxadiazole Synonym
- 2,1,3-Benzoxadiazole Synonym
- Benzofurazan Synonym
- 2-Oxa-1,3-diaza-2H-isoindene Synonym
- Benzo-2,1,3-oxadiazole Synonym
- Benzo[c][1,2,5]oxadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.11 g/mol | CAS Common Chemistry |
| 120.11099999999999 g/mol | RDKit | |
| 120.111 g/mol | RDKit | |
| 121.119 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1550 g/cm3 @ 65 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1ON=C2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O/c1-2-4-6-5(3-1)7-9-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AWBOSXFRPFZLOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.92 Ų | RDKit |
| LogP | 1.2228 | RDKit |
| Molar Refractivity | 31.80399999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 120.032362748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 120.11 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O.
