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Molecule
Phenothiazine-10-Carbonyl Chloride
CAS: 18956-87-1 · C13H8ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18956-87-1
- Molecular Formula
- C13H8ClNOS
- Molecular Mass
- 261.73 g/mol
Identifiers
CAS Registry Number
18956-87-1
SMILES
O=C(Cl)N1c2ccccc2Sc2ccccc21
InChI Key
MJRIZSDRKPPHTK-UHFFFAOYSA-N
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
Names and Synonyms
- Phenothiazine-10-Carbonyl Chloride Common Name
- 10H-Phenothiazine-10-carbonyl chloride Synonym
- Phenothiazine-10-carbonyl chloride Synonym
- Phenothiazine-N-carbonyl chloride Synonym
- 10-Chlorocarbonylphenothiazine Synonym
- N-(Chlorocarbonyl)phenothiazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.73 g/mol | CAS Common Chemistry |
| 261.733 g/mol | RDKit | |
| 263.616 g/mol | chempirical lib | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 4.648100000000001 | RDKit |
| 4.6481 | RDKit | |
| Molar Refractivity | 70.39500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 261.001512556 g/mol | RDKit |
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 = 261.73 g/mol. Edit any field — others recompute live.
