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Molecule
2-Chlorophenothiazine
CAS: 92-39-7 · C12H8ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-39-7
- Molecular Formula
- C12H8ClNS
- Molecular Mass
- 233.72 g/mol
Identifiers
CAS Registry Number
92-39-7
SMILES
Clc1ccc2c(c1)Nc1ccccc1S2
InChI Key
KFZGLJSYQXZIGP-UHFFFAOYSA-N
InChI
InChI=1S/C12H8ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,14H
Names and Synonyms
- 2-Chlorophenothiazine Synonym
- 10H-Phenothiazine, 2-chloro- Synonym
- Phenothiazine, 2-chloro- Synonym
- 2-Chloro-10H-phenothiazine Synonym
- 2-Chlorophenothiazine Synonym
- NSC 170953 Synonym
- NSC 17469 Synonym
- NSC 67188 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.72 g/mol | CAS Common Chemistry |
| 233.723 g/mol | RDKit | |
| 233.713 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2SC=3C=CC=CC3NC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,14H | CAS Common Chemistry |
| InChI Key | InChIKey=KFZGLJSYQXZIGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199.5 °C | CAS Common Chemistry |
| Name | 2-Chlorophenothiazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 4.548200000000001 | RDKit |
| 4.5482 | RDKit | |
| Molar Refractivity | 65.29970000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.006597936 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 = 233.72 g/mol. Edit any field — others recompute live.
