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Molecule
Brilliant Black Bn
CAS: 2519-30-4 · C28H21N5Na4O14S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2519-30-4
- Molecular Formula
- C28H21N5Na4O14S4
- Molecular Mass
- 871.73 g/mol
Identifiers
CAS Registry Number
2519-30-4
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 Key
HYFRXHKGULCPMO-UHFFFAOYSA-N
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);;;;
Names and Synonyms
- Brilliant Black Bn Common Name
- 1,7-Naphthalenedisulfonic acid, 4-(acetylamino)-5-hydroxy-6-[2-[7-sulfo-4-[2-(4-sulfophenyl)diazenyl]-1-naphthalenyl]diazenyl]-, sodium salt (1:4) Synonym
- Brilliant Black BN Synonym
- C.I. Food Black 1, tetrasodium salt Synonym
- 1,7-Naphthalenedisulfonic acid, 4-(acetylamino)-5-hydroxy-6-[[7-sulfo-4-[(4-sulfophenyl)azo]-1-naphthalenyl]azo]-, tetrasodium salt Synonym
- C.I. Food Black 1 Synonym
- 1743 Black Synonym
- C.I. 28440 Synonym
- Black PN Synonym
- Blue Black BN Synonym
- Brilliant Acid Black BNA Export Synonym
- Brilliant Acid Black BN Extra Pure A Synonym
- Brilliant Black A Synonym
- Brilliant Black NFQ Synonym
- Brilliant Black NAF Synonym
- Certicol Black PNW Synonym
- Cilefa Black B Synonym
- Edicol Supra Black BN Synonym
- Hexacol Black PN Synonym
- Melan Black Synonym
- Tetrasodium 2-[4-(p-sulfophenylazo)-7-sulfo-1-naphthylazo]-8-acetamido-1-naphthol-3,5-disulfonate Synonym
- Xylene Black F Synonym
- Brilliant Black PN Synonym
- Food Black 1 Synonym
- L Black 8000 Synonym
- Brilliant Black N Synonym
- E 151 Synonym
- Brilliant Black 80 Synonym
- Brilliant Black 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 871.73 g/mol | CAS Common Chemistry |
| 871.7250000000004 g/mol | RDKit | |
| 871.725 g/mol | RDKit | |
| 875.729 g/mol | chempirical lib | |
| 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 |
| 319.74 Ų | RDKit | |
| LogP | 4.600900000000004 | RDKit |
| 4.6009 | RDKit | |
| Molar Refractivity | 202.02699999999982 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0357 | RDKit |
| Exact Mass | 870.9558614720003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 871.73 g/mol. Edit any field — others recompute live.
