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Molecule
Phenoxazine
CAS: 135-67-1 · C12H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135-67-1
- Molecular Formula
- C12H9NO
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
135-67-1
SMILES
c1ccc2c(c1)Nc1ccccc1O2
InChI Key
TZMSYXZUNZXBOL-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
Names and Synonyms
- Phenoxazine Synonym
- 10H-Phenoxazine Synonym
- Phenoxazine Synonym
- 2,3;5,6-Dibenzo-1,4-oxazine Synonym
- Phenazoxine Synonym
- NSC 72990 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 183.20999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenoxazine | CAS Common Chemistry |
| Canonical SMILES | O1C=2C=CC=CC2NC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H | CAS Common Chemistry |
| InChI Key | InChIKey=TZMSYXZUNZXBOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | Phenoxazine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 3.5359000000000016 | RDKit |
| 3.5359 | RDKit | |
| Molar Refractivity | 56.240700000000025 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.068413908 g/mol | RDKit |
| Boiling Point | 215 °C @ 4 Torr | 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 = 183.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO.
