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Phenothiazine
CAS: 92-84-2 | C12H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-84-2
Molecular Formula:
C12H9NS
Molecular Mass:
199.28 g/mol
Names and Synonyms:
Phenothiazine
10H-Phenothiazine
Phenothiazine
ENT 38
Contaverm
Dibenzothiazine
Feeno
Fenoverm
Padophene
Penthazine
Phenegic
Phenovis
Phenoxur
Phenthiazine
Thiodiphenylamine
Dibenzo-1,4-thiazine
Early bird wormer
Nemazene
Reconox
Nexarbol
Orimon
Phenoverm
Phenzeen
Danikoropa
Antage TDP
NSC 2037
Identifiers:
SMILES:
c1ccc2c(c1)Nc1ccccc1S2
InChI:
InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
Key Properties
Boiling Point
371 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
185.1 °C
CAS Common Chemistry
Density
1.34 g/cm³
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 | 199.28 g/mol | CAS Common Chemistry |
| 199.278 g/mol | RDKit | |
| 199.045570288 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.34 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenothiazine | CAS Common Chemistry |
| Boiling Point | 371 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | S1C=2C=CC=CC2NC=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NS/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=WJFKNYWRSNBZNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185.1 °C | CAS Common Chemistry |
| Name | Phenothiazine | 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 | 12.03 Ų | RDKit |
| LogP | 3.894800000000001 | RDKit |
| Molar Refractivity | 60.289700000000025 | RDKit |
