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2-Acetylphenothiazine
CAS: 6631-94-3 | C14H11NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6631-94-3
Molecular Formula:
C14H11NOS
Molecular Mass:
241.31 g/mol
Names and Synonyms:
2-Acetylphenothiazine
Ethanone, 1-(10H-phenothiazin-2-yl)-
Ketone, methyl phenothiazin-2-yl
1-(10H-Phenothiazin-2-yl)ethanone
2-Acetylphenothiazine
2-Acetyl-10H-phenothiazine
NSC 169669
NSC 57951
1-(10H-Phenothiazin-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc2c(c1)Nc1ccccc1S2
InChI:
InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3
Key Properties
Melting Point
188-189 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.31 g/mol | CAS Common Chemistry |
| 241.315 g/mol | RDKit | |
| 241.056134972 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C2SC=3C=CC=CC3NC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JWGBOHJGWOPYCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2-Acetylphenothiazine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 4.097400000000001 | RDKit |
| Molar Refractivity | 70.29420000000003 | RDKit |
