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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 Mass
- 268.28 g/mol
Identifiers
CAS Registry Number
2475-45-8
SMILES
Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
InChI Key
JSFUMBWFPQSADC-UHFFFAOYSA-N
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
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.28 g/mol | CAS Common Chemistry |
| 268.276 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(N)=CC=C(N)C2C(=O)C=3C(N)=CC=C(N)C13 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=JSFUMBWFPQSADC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 332 °C | CAS Common Chemistry |
| Name | Disperse Blue 1 | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 138.22 Ų | RDKit |
| LogP | 0.7908000000000002 | RDKit |
| 0.7908 | RDKit | |
| Molar Refractivity | 77.3986 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.096025624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
