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Molecule
2,1,3-Benzoselenadiazole
CAS: 273-15-4 · C6H4N2Se
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 273-15-4
- Molecular Formula
- C6H4N2Se
- Molecular Mass
- 183.072 g/mol
Identifiers
CAS Registry Number
273-15-4
SMILES
c1ccc2n[se]nc2c1
InChI Key
AYTPIVIDHMVGSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2Se/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
Names and Synonyms
- 2,1,3-Benzoselenadiazole Synonym
- 2,1,3-Benzoselenadiazole Synonym
- Phenylpiazselenole Synonym
- Piaselenole Synonym
- Piazselenol Synonym
- Piazselenole Synonym
- 2-Selena-1,3-diaza-2H-isoindene Synonym
- 3,4-Benzo-1,2,5-selenadiazole Synonym
- NSC 408467 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | N=1[Se]N=C2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2Se/c1-2-4-6-5(3-1)7-9-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AYTPIVIDHMVGSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | 2,1,3-Benzoselenadiazole | CAS Common Chemistry |
| Molecular Mass | 183.072 g/mol | RDKit |
| 183.953969428 g/mol | RDKit | |
| 185.088 g/mol | chempirical lib | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 0.6867999999999999 | RDKit |
| 0.6868 | RDKit | |
| Molar Refractivity | 36.478 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.07 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 183.07 g/mol. Edit any field — others recompute live.
