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2-Chlorothioxanthone
CAS: 86-39-5 | C13H7ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-39-5
Molecular Formula:
C13H7ClOS
Molecular Mass:
246.72 g/mol
Names and Synonyms:
2-Chlorothioxanthone
9H-Thioxanthen-9-one, 2-chloro-
Thioxanthen-9-one, 2-chloro-
2-Chloro-9H-thioxanthen-9-one
2-Chlorothiaxanthone
2-Chlorothioxanthen-9-one
2-Chlorothioxanthone
Sandoray 1050
UCI 100
Kayacure CTX
Quantacure CTX
Nisso Cure CTX
Speedcure CTX
Kayacure DETA-S
CTX
Gencure CTX
Identifiers:
SMILES:
O=c1c2ccccc2sc2ccc(Cl)cc12
InChI:
InChI=1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H
Key Properties
Melting Point
174 °C
CAS Common Chemistry
Density
1.53 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 | 246.72 g/mol | CAS Common Chemistry |
| 246.718 g/mol | RDKit | |
| 245.990613524 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.53 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C=2C=CC=CC2SC3=CC=C(Cl)C=C31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=ZCDADJXRUCOCJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | 2-Chlorothioxanthone | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.068100000000001 | RDKit |
| Molar Refractivity | 70.61100000000002 | RDKit |
