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Solvent Yellow 163
CAS: 13676-91-0 | C26H16O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13676-91-0
Molecular Formula:
C26H16O2S2
Molecular Mass:
424.55 g/mol
Names and Synonyms:
Solvent Yellow 163
9,10-Anthracenedione, 1,8-bis(phenylthio)-
Anthraquinone, 1,8-bis(phenylthio)-
1,8-Bis(phenylthio)-9,10-anthracenedione
1,8-Bis(phenylthio)anthraquinone
C.I. 58840
C.I. Solvent Yellow 163
Oracet Yellow GHS
Oplas Yellow 120
Solvent Yellow 163
Morplas Yellow GS
NSC 156516
Dymic MBR-D 05
Oracet GHS
KP Plast Yellow HK
Teratop Yellow HL-G
Dymic MBR-D 05 Yellow
Oracet Yellow 180
Identifiers:
SMILES:
O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21
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
Key Properties
Melting Point
187 °C @ Solvent: Chloroform, Acetone
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 | 424.55 g/mol | CAS Common Chemistry |
| 424.5460000000001 g/mol | RDKit | |
| 424.059171752 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 120.87899999999999 | RDKit |
