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Phenothiazine-10-Carbonyl Chloride
CAS: 18956-87-1 | C13H8ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18956-87-1
Molecular Formula:
C13H8ClNOS
Molecular Mass:
261.73 g/mol
Names and Synonyms:
Phenothiazine-10-Carbonyl Chloride
10H-Phenothiazine-10-carbonyl chloride
Phenothiazine-10-carbonyl chloride
Phenothiazine-N-carbonyl chloride
10-Chlorocarbonylphenothiazine
N-(Chlorocarbonyl)phenothiazine
Identifiers:
SMILES:
O=C(Cl)N1c2ccccc2Sc2ccccc21
InChI:
InChI=1S/C13H8ClNOS/c14-13(16)15-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)15/h1-8H
Key Properties
Melting Point
99 °C
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 | 261.73 g/mol | CAS Common Chemistry |
| 261.733 g/mol | RDKit | |
| 261.001512556 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)N1C=2C=CC=CC2SC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClNOS/c14-13(16)15-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)15/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=MJRIZSDRKPPHTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | Phenothiazine-10-carbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 4.648100000000001 | RDKit |
| Molar Refractivity | 70.39500000000002 | RDKit |
