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Brilliant Black Bn
CAS: 2519-30-4 | C28H21N5Na4O14S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2519-30-4
Molecular Formula:
C28H21N5Na4O14S4
Molecular Mass:
871.73 g/mol
Names and Synonyms:
Brilliant Black Bn
1,7-Naphthalenedisulfonic acid, 4-(acetylamino)-5-hydroxy-6-[2-[7-sulfo-4-[2-(4-sulfophenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:4)
Brilliant Black BN
C.I. Food Black 1, tetrasodium salt
1,7-Naphthalenedisulfonic acid, 4-(acetylamino)-5-hydroxy-6-[[7-sulfo-4-[(4-sulfophenyl)azo]-1-naphthalenyl]azo]-, tetrasodium salt
C.I. Food Black 1
1743 Black
C.I. 28440
Black PN
Blue Black BN
Brilliant Acid Black BNA Export
Brilliant Acid Black BN Extra Pure A
Brilliant Black A
Brilliant Black NFQ
Brilliant Black NAF
Certicol Black PNW
Cilefa Black B
Edicol Supra Black BN
Hexacol Black PN
Melan Black
Tetrasodium 2-[4-(p-sulfophenylazo)-7-sulfo-1-naphthylazo]-8-acetamido-1-naphthol-3,5-disulfonate
Xylene Black F
Brilliant Black PN
Food Black 1
L Black 8000
Brilliant Black N
E 151
Brilliant Black 80
Brilliant Black 1
Identifiers:
SMILES:
CC(O)=Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c(O)c12.[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 871.73 g/mol | CAS Common Chemistry |
| 871.7250000000004 g/mol | RDKit | |
| 870.9558614720003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)O)C=5C=CC(=CC35)S(=O)(=O)O)=C(O)C12)S(=O)(=O)O)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=HYFRXHKGULCPMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Brilliant Black BN | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 319.74000000000007 Ų | RDKit |
| LogP | 4.600900000000004 | RDKit |
| Molar Refractivity | 202.02699999999982 | RDKit |
