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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 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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.

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