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Solvent Blue 104
CAS: 116-75-6 | C32H30N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-75-6
Molecular Formula:
C32H30N2O2
Molecular Mass:
474.60 g/mol
Names and Synonyms:
Solvent Blue 104
9,10-Anthracenedione, 1,4-bis[(2,4,6-trimethylphenyl)amino]-
Anthraquinone, 1,4-bis(2,4,6-trimethylanilino)-
1,4-Bis[(2,4,6-trimethylphenyl)amino]-9,10-anthracenedione
1,4-Bis(2,4,6-trimethylanilino)anthraquinone
1,4-Dimesidinoanthraquinone
Fat Soluble Brilliant Blue Anthraquinone
C.I. 61568
C.I. Solvent Blue 104
Nitro Fast Blue 2B
Solvent Blue 104
Estofil Blue S-RBL
1,4-Bis(mesitylamino)anthraquinone
Sandoplast Blue 2B
1,4-Bis(2,4,6-trimethylanilino)-9,10-anthraquinone
Polysynthren Blue RBL
NSC 135500
Sandoplast Blue 2BP
Keyplast Blue KR
Solvaperm Blue 2B
KP Plast Blue GR
1,4-Bis[(2,4,6-trimethylphenyl)amino]anthracene-9,10-dione
FS Blue 1547
1,4-Bis(2,4,6-trimethylphenylamino)-9,10-anthraquinone
Optica Global PRT Blue
Optica Global PRT Blue Toner
1,4-Bis(2,4,6-trimethylanilino)anthracene-9,10-dione
Oracet Blue 690
Identifiers:
SMILES:
Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1
InChI:
InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3
Key Properties
Melting Point
236.5-237.5 °C
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 | 474.60 g/mol | CAS Common Chemistry |
| 474.6040000000003 g/mol | RDKit | |
| 474.23072819999993 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC=4C(=CC(=CC4C)C)C)C13)NC=5C(=CC(=CC5C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMDRBXCDTZRMHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236.5-237.5 °C | CAS Common Chemistry |
| Name | Solvent Blue 104 | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 58.199999999999996 Ų | RDKit |
| LogP | 7.799720000000007 | RDKit |
| Molar Refractivity | 147.6203999999998 | RDKit |
