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Molecule
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
Identifiers
CAS Registry Number
86-39-5
SMILES
O=c1c2ccccc2sc2ccc(Cl)cc12
InChI Key
ZCDADJXRUCOCJE-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Chlorothioxanthone Systematic Name
- 9H-Thioxanthen-9-one, 2-chloro- Synonym
- Thioxanthen-9-one, 2-chloro- Synonym
- 2-Chloro-9H-thioxanthen-9-one Synonym
- 2-Chlorothiaxanthone Synonym
- 2-Chlorothioxanthen-9-one Synonym
- 2-Chlorothioxanthone Synonym
- Sandoray 1050 Synonym
- UCI 100 Synonym
- Kayacure CTX Synonym
- Quantacure CTX Synonym
- Nisso Cure CTX Synonym
- Speedcure CTX Synonym
- Kayacure DETA-S Synonym
- CTX Synonym
- Gencure CTX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.72 g/mol | CAS Common Chemistry |
| 246.718 g/mol | RDKit | |
| 249.609 g/mol | chempirical lib | |
| 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 |
| 4.0681 | RDKit | |
| Molar Refractivity | 70.61100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.990613524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 246.72 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
