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Disperse Blue 1
CAS: 2475-45-8 | C14H12N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2475-45-8
Molecular Formula:
C14H12N4O2
Molecular Weight:
268.276 g/mol
Names and Synonyms:
Disperse Blue 1
Synonym
9,10-Anthracenedione, 1,4,5,8-tetraamino-
Synonym
Duranol Brilliant Blue CB
Synonym
Anthraquinone, 1,4,5,8-tetraamino-
Synonym
1,4,5,8-Tetraamino-9,10-anthracenedione
Synonym
C.I. 64500
Synonym
Acetate Blue G
Synonym
Acetoquinone Blue R
Synonym
Acetylon Fast Blue G
Synonym
Amacel Blue GG
Synonym
Amacel Pure Blue B
Synonym
Artisil Blue SAP
Synonym
Brasilazet Blue GR
Synonym
Celanthrene Pure Blue BRS
Synonym
Celliton Blue G
Synonym
Celliton Blue BB-CF
Synonym
Celliton Blue Extra
Synonym
Celliton Blue GA-CF
Synonym
Cibacet Sapphire Blue G
Synonym
Cilla Blue Extra
Synonym
C.I. Disperse Blue 1
Synonym
C.I. Solvent Blue 18
Synonym
Diacelliton Fast Blue R
Synonym
Fenacet Blue G
Synonym
Grasol Blue 2GS
Synonym
Kayalon Fast Blue BR
Synonym
Microsetile Blue EB
Synonym
Miketon Fast Blue
Synonym
Miketon Fast Blue B
Synonym
Nacelan Blue G
Synonym
Neosetile Blue EB
Synonym
Nyloquinone Blue 2J
Synonym
Oracet Sapphire Blue G
Synonym
Perliton Blue B
Synonym
Serinyl Blue 2G
Synonym
Serinyl Blue 3G
Synonym
Serinyl Blue 3GN
Synonym
Setacyl Blue 2GS
Synonym
Setacyl Blue 2GS II
Synonym
Supracet Brilliant Blue 2GN
Synonym
Supracet Deep Blue R
Synonym
1,4,5,8-Tetraaminoanthraquinone
Synonym
Acetoquinone blue L
Synonym
Disperse Blue 1
Synonym
Artisil Blue SAP Conc
Synonym
1,4,5,8-Tetraamino-9,10-anthraquinone
Synonym
NSC 39936
Synonym
Akasperse Blue R
Synonym
Solvent Blue 18
Synonym
Identifiers:
SMILES:
Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
InChI:
InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 268.28 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2C(N)=CC=C(N)C2C(=O)C=3C(N)=CC=C(N)C13 None | Legacy Database |
| cas-inchi | InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JSFUMBWFPQSADC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 332 °C None | Legacy Database |
| cas-name | Disperse Blue 1 None | Legacy Database |
| LogP | 0.7908000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 268.276 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 268.096025624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 138.22 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 77.3986 | RDKit |