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Molecule
Phenazine
CAS: 92-82-0 · C12H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-82-0
- Molecular Formula
- C12H8N2
- Molecular Mass
- 180.21 g/mol
Identifiers
CAS Registry Number
92-82-0
SMILES
c1ccc2nc3ccccc3nc2c1
InChI Key
PCNDJXKNXGMECE-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H
Names and Synonyms
- Phenazine Synonym
- Phenazine Synonym
- Azophenylene Synonym
- Dibenzopyrazine Synonym
- 9,10-Diazaanthracene Synonym
- NSC 13157 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.21 g/mol | CAS Common Chemistry |
| 180.20999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenazine | CAS Common Chemistry |
| Boiling Point | >360 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C2=CC=CC=C2N=C3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=PCNDJXKNXGMECE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176.5 °C | CAS Common Chemistry |
| Name | Phenazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.7830000000000013 | RDKit |
| 2.783 | RDKit | |
| Molar Refractivity | 57.04400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.068748256 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 = 180.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2.
