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Solvent Orange 63
CAS: 16294-75-0 | C23H12OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16294-75-0
Molecular Formula:
C23H12OS
Molecular Mass:
336.42 g/mol
Names and Synonyms:
Solvent Orange 63
14H-Anthra[2,1,9-mna]thioxanthen-14-one
Fluorescent Red GG
C.I. Solvent Orange 63
Hostasol Red GG
Day-Glo Ozark Orange
Solvent Orange 63
C.I. 68550
D 063
Identifiers:
SMILES:
O=c1c2ccccc2c2ccc3sc4ccccc4c4ccc1c2c34
InChI:
InChI=1S/C23H12OS/c24-23-17-7-2-1-5-13(17)15-11-12-20-22-16(9-10-18(23)21(15)22)14-6-3-4-8-19(14)25-20/h1-12H
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 | 336.42 g/mol | CAS Common Chemistry |
| 336.41500000000013 g/mol | RDKit | |
| 336.060886004 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C3=CC=C4SC=5C=CC=CC5C=6C=CC1=C3C46 | CAS Common Chemistry |
| InChI | InChI=1S/C23H12OS/c24-23-17-7-2-1-5-13(17)15-11-12-20-22-16(9-10-18(23)21(15)22)14-6-3-4-8-19(14)25-20/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=NVNWZZLOQBHTCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Solvent Orange 63 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 6.312100000000003 | RDKit |
| Molar Refractivity | 109.30500000000004 | RDKit |
