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Molecule
Solvent Yellow 163
CAS: 13676-91-0 · C26H16O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13676-91-0
- Molecular Formula
- C26H16O2S2
- Molecular Mass
- 424.55 g/mol
Identifiers
CAS Registry Number
13676-91-0
SMILES
O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21
InChI Key
CNRPDCKHCGUKDK-UHFFFAOYSA-N
InChI
InChI=1S/C26H16O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H
Names and Synonyms
- Solvent Yellow 163 Common Name
- 9,10-Anthracenedione, 1,8-bis(phenylthio)- Synonym
- Anthraquinone, 1,8-bis(phenylthio)- Synonym
- 1,8-Bis(phenylthio)-9,10-anthracenedione Synonym
- 1,8-Bis(phenylthio)anthraquinone Synonym
- C.I. 58840 Synonym
- C.I. Solvent Yellow 163 Synonym
- Oracet Yellow GHS Synonym
- Oplas Yellow 120 Synonym
- Solvent Yellow 163 Synonym
- Morplas Yellow GS Synonym
- NSC 156516 Synonym
- Dymic MBR-D 05 Synonym
- Oracet GHS Synonym
- KP Plast Yellow HK Synonym
- Teratop Yellow HL-G Synonym
- Dymic MBR-D 05 Yellow Synonym
- Oracet Yellow 180 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.55 g/mol | CAS Common Chemistry |
| 424.5460000000001 g/mol | RDKit | |
| 424.546 g/mol | RDKit | |
| 428.318 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=C(SC=3C=CC=CC3)C2C(=O)C=4C(SC=5C=CC=CC5)=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C26H16O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H | CAS Common Chemistry |
| InChI Key | InChIKey=CNRPDCKHCGUKDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C @ Solvent: Chloroform, Acetone | CAS Common Chemistry |
| Name | Solvent Yellow 163 | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 6.764400000000005 | RDKit |
| 6.7644 | RDKit | |
| Molar Refractivity | 120.87899999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 424.059171752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 424.55 g/mol. Edit any field — others recompute live.
