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Brilliant Blue Fcf
CAS: 3844-45-9 | C37H36N2Na2O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3844-45-9
Molecular Formula:
C37H36N2Na2O9S3
Molecular Weight:
794.8810000000004 g/mol
Names and Synonyms:
Brilliant Blue Fcf
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)
C.I. Acid Blue 9, disodium salt
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
Brilliant Blue FCF
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
Blue 1206
Canacert Brilliant Blue FCF
Dolkwal Brilliant Blue
Hexacol Brilliant Blue A
Usacert Blue No. 1
Food Blue Dye No. 1
FD and C Blue No. 1
C.I. Food Blue 2
Japan Blue 1
Japan Blue No. 1
Food Blue 2
FDC Blue 1
Food Blue No. 2
Blue FCF
D and C Blue No. 1
Usacert FD and C Blue No. 1
Brilliant Blue FCF Supra
FD and C Blue 1
Food Blue No. 1
Food Blue 1
E 133
E 133 (dye)
FD&C Blue No. 1
Duasyn Acid Blue AE 02
Puricolor Blue ABL 9
Brilliant Blue E 133
Blue No. 1
Disodium erioglaucine
C.I. 42090
Blue 1
D&C Blue No. 1
Sicovit Brilliant Blue 85E133
Japan Food Blue No. 1
Unicert Blue O 5601J
AB 9 (dye)
AB 9
Food Brilliant blue
Kayaset Blue J-FG
K-RCP-B 1AL
Brilliant Blue
Japan Food Blue 1
Erioglaucine disodium salt
Acid Blue 9
E133 Brilliant Blue FCF Granular
Food Blue 2 CI 42090
E133 Granular
Iragon Blue ABL9 HFC
Iragon Blue ABL9-L HFC
Basacid Blue 756
Basacid Blue 756 Liquid
Identifiers:
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:
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);;
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 794.8810000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 794.1378322920001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 53 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 12 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 172.19 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.950500000000005 | RDKit |
| molecular_mass | 794.88 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Brilliant_blue_FCF None | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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);; None | Legacy Database |
| cas-inchi-key | InChIKey=XGJOULBUZNWIAW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | C.I. Food Blue 2 None | Legacy Database |
| wikipedia-name | Brilliant blue FCF None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 205.40679999999958 | RDKit |
