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Molecule
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 Mass
- 136.11 g/mol
Identifiers
CAS Registry Number
480-96-6
SMILES
[O-][n+]1onc2ccccc21
InChI Key
OKEAMBAZBICIFP-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2O2/c9-8-6-4-2-1-3-5(6)7-10-8/h1-4H
Names and Synonyms
- Benzofuroxan Synonym
- 2,1,3-Benzoxadiazole, 1-oxide Synonym
- Benzofurazan, 1-oxide Synonym
- Benzofurazan oxide Synonym
- Benzofuroxan Synonym
- Benzofuroxane Synonym
- Benzofurazan N-oxide Synonym
- KIH 403 Synonym
- NSC 19930 Synonym
- 2,1,3-Benzoxadiazol-1-ium-1-olate Synonym
- 3-Oxido-2,1,3-benzoxadiazol-3-ium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.11 g/mol | CAS Common Chemistry |
| 136.10999999999996 g/mol | RDKit | |
| 137.118 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.44 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N=1ON=C2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O2/c9-8-6-4-2-1-3-5(6)7-10-8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OKEAMBAZBICIFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | Benzofuroxan | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.97 Ų | RDKit |
| LogP | 0.46120000000000005 | RDKit |
| 0.4612 | RDKit | |
| Molar Refractivity | 32.969 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 136.027277368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 136.11 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2O2.
