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Thioxanthone
CAS: 492-22-8 | C13H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
492-22-8
Molecular Formula:
C13H8OS
Molecular Mass:
212.27 g/mol
Names and Synonyms:
Thioxanthone
9H-Thioxanthen-9-one
Thioxanthen-9-one
Thiaxanthone
Thioxanthone
9H-Thioxanthene, 9-oxo-
Thioxanthenone
10-Thioxanthone
Thiaxanthenone
9-Thioxanthone
Thiaxanthon
9H-Thiaxanthen-9-one
Thioxanthone TX
NSC 15912
NSC 54677
NSC 658181
9-Thianthracen-10-one
Esacure ITX
Dibenzo[b,e]thiopyran-10-one
TX
Identifiers:
SMILES:
O=c1c2ccccc2sc2ccccc12
InChI:
InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
Key Properties
Boiling Point
373 °C
CAS Common Chemistry
Melting Point
209 °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 | 212.27 g/mol | CAS Common Chemistry |
| 212.273 g/mol | RDKit | |
| 212.029585876 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioxanthone | CAS Common Chemistry |
| Boiling Point | 373 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2SC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YRHRIQCWCFGUEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | Thioxanthone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4147000000000016 | RDKit |
| Molar Refractivity | 65.60100000000003 | RDKit |
