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Molecule
Brilliant Blue Fcf
CAS: 3844-45-9 · C37H36N2Na2O9S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3844-45-9
- Molecular Formula
- C37H36N2Na2O9S3
- Molecular Mass
- 794.88 g/mol
Identifiers
CAS Registry Number
3844-45-9
SMILES
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[Na].[Na]
InChI Key
XGJOULBUZNWIAW-UHFFFAOYSA-N
InChI
InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;
Names and Synonyms
- Brilliant Blue Fcf Synonym
- Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, sodium salt (1:2) Synonym
- C.I. Acid Blue 9, disodium salt Synonym
- Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, disodium salt Synonym
- Brilliant Blue FCF Synonym
- Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt Synonym
- Blue 1206 Synonym
- Canacert Brilliant Blue FCF Synonym
- Dolkwal Brilliant Blue Synonym
- Hexacol Brilliant Blue A Synonym
- Usacert Blue No. 1 Synonym
- Food Blue Dye No. 1 Synonym
- FD and C Blue No. 1 Synonym
- C.I. Food Blue 2 Synonym
- Japan Blue 1 Synonym
- Japan Blue No. 1 Synonym
- Food Blue 2 Synonym
- FDC Blue 1 Synonym
- Food Blue No. 2 Synonym
- Blue FCF Synonym
- D and C Blue No. 1 Synonym
- Usacert FD and C Blue No. 1 Synonym
- Brilliant Blue FCF Supra Synonym
- FD and C Blue 1 Synonym
- Food Blue No. 1 Synonym
- Food Blue 1 Synonym
- E 133 Synonym
- E 133 (dye) Synonym
- FD&C Blue No. 1 Synonym
- Duasyn Acid Blue AE 02 Synonym
- Puricolor Blue ABL 9 Synonym
- Brilliant Blue E 133 Synonym
- Blue No. 1 Synonym
- Disodium erioglaucine Synonym
- C.I. 42090 Synonym
- Blue 1 Synonym
- D&C Blue No. 1 Synonym
- Sicovit Brilliant Blue 85E133 Synonym
- Japan Food Blue No. 1 Synonym
- Unicert Blue O 5601J Synonym
- AB 9 (dye) Synonym
- AB 9 Synonym
- Food Brilliant blue Synonym
- Kayaset Blue J-FG Synonym
- K-RCP-B 1AL Synonym
- Brilliant Blue Synonym
- Japan Food Blue 1 Synonym
- Erioglaucine disodium salt Synonym
- Acid Blue 9 Synonym
- E133 Brilliant Blue FCF Granular Synonym
- Food Blue 2 CI 42090 Synonym
- E133 Granular Synonym
- Iragon Blue ABL9 HFC Synonym
- Iragon Blue ABL9-L HFC Synonym
- Basacid Blue 756 Synonym
- Basacid Blue 756 Liquid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 794.88 g/mol | CAS Common Chemistry |
| 794.8810000000004 g/mol | RDKit | |
| 794.881 g/mol | RDKit | |
| 796.876 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Brilliant_blue_FCF | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)N(CC4=CC=CC(=C4)S(=O)(=O)O)CC)C=5C=CC=CC5S(=O)(=O)O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);; | CAS Common Chemistry |
| InChI Key | InChIKey=XGJOULBUZNWIAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Food Blue 2 | CAS Common Chemistry |
| Brilliant blue FCF | CAS Common Chemistry | |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 172.19 Ų | RDKit |
| LogP | 4.950500000000005 | RDKit |
| 4.9505 | RDKit | |
| Molar Refractivity | 205.40679999999958 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1622 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 794.1378322920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 794.88 g/mol. Edit any field — others recompute live.
