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Black 401
CAS: 1064-48-8 | C22H16N6Na2O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1064-48-8
Molecular Formula:
C22H16N6Na2O9S2
Molecular Weight:
618.5170000000003 g/mol
Names and Synonyms:
Black 401
Amido Black 10B
Japan Black 401
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[2-(4-nitrophenyl)diazenyl]-6-(2-phenyldiazenyl)-, sodium salt (1:2)
C.I. Acid Black 1, disodium salt
C.I. Acid Black 1
Amido Black 10B
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-, disodium salt
C.I. 20470
Acidal Black 10B
Acidal Navy Blue 3BR
Acid Black H
Acid Black 1
Acid Black 4BN
Acid Black 4BNU
Acid Black 10A
Acid Black 10B
Acid Black 10BA
Acid Black 10BN
Acid Black 12B
Acid Black Base M
Acid Black BRX
Acid Black BX
Acid Black JVS
Acid Blue Black B
Acid Blue Black 10B
Acid Blue Black BG
Acid Blue Black Double 600
Acid Leather Blue IGW
Acid Leather Dark Blue G
Acid Leather Fast Blue Black G
Acilan Black 10B
Airedale Black 2BG
Amacid Black 10BR
Atul Acid Black 10BX
Atul Acid Black BX
Azanol Fast Acid Black 10B
Azo Dark Blue C 2B
Azo Dark Blue S
Azo Dark Blue HR
Azo Dark Blue SH
Blue Black 12B
Blue Black SX
Boruta Black A
Brasilan Black BS
Bucacid Blue Black
Calcocid Blue Black
Calcocid Blue Black 2R
Colacid Black 10A
Comacid Blue Black B
Diacid Blue Black 10B
Eniacid Black IVS
Eniacid Black SH
Eriosin Blue Black B
Fast Sulfon Black BN
Fenazo Blue Black
Hastings Acid Black 10BG
Hastings Acid Black 10BR
Hidacid Blue Black
Hispacid Black 10B
Java Blue Black 10B
Kayaku Acid Blue Black 10B
Kiton Black 2B
Kiton Black HA
Kiton Blue SM
Leather Black 10B
Leather Fast Blue Black G
Metamine Blue Black
Mitsui Acid Blue Black
Naphthalene Black 12B
Naphthalene Black 12BN
Naphthazine Blue Black 6BN
Naphthol Black 12B
Naphthol Blue Black
Naphthol Blue Black B
Naphthol Blue Black 10B
Naphthol Blue Black BC
Naphthol Blue Black CWC
Naphthylamine Black 10BR
Naphtocard Black 12B
Naphthol Blue Black 12B
Naphthylamine Black 4B
Naphthylamine Black 10B
Naphthylamine Black 10BN
Naphthylamine Black 10BR-CF
Naphthol Blue Black G
Naphthol Blue Black T
Naphthol Blue Black 6B
Pontacyl Blue Black SX
Pontacyl Blue Black SXR
Sandopel Blue P
Solar Blue Black
Tertracid Blue Black NB
Vondamol Light Black 10B
Wool Navy Blue 2B
Buffalo Black NBR
Acid Blue Black
Amido Black
D and C Black No. 1
Erio Black HA
Acid Blue Black Sh
Aciderm Black E 10B
Egacid Black 10B
Special Black 10B
Acid Blue Black 10BX
Acid Black 10BX
Acid Black 8GB
D & C Black 1
Covalene Blue Black 6BN
Borunil Grey A 10B
Rifa Acid Blue Black 10BN
Romexal Black 10A
Ritacid Black 10B
Dinacid Black 10BX
Simacid Black 10B
Apollo Acid Blue Black 10B
Dycosacid Blue Black 10B
Dermacid Blue G
Daedo Acid Black 10BN
Multacid Black 10B
Acidal Black MV
Libacid Black 10BX
Indacid Black 10BX
Fabracid Black S 10BR
Concorde Leather Blue TB
Sandolan Black E-HL
Rifa Leather Black P
Dyacid Black 10B
Multicuer Black 10B
BTK Black 10BX
Kemacid Black 10BX
Colorosacid Blue Black
Rifa Acid Blue Black 10B
Everlan Blue TB
Monacid Black 10BX
Triacid Naphthol Blue
Amido Blue Black 12B
Neelicol Naphthol Blue Black
Best Acid Dark Blue B
Triacid Blue Black 10B
Colocid Black 10BX
Victacid Black 10BX
Conacid Black A
Ravi Acid Black 10BX
Pacid Black 10BX
Vicoacid Black 10BX
Amide Black 10B
Napththalene Black 12B
Black No. 401
Brysoap Black 10B
Leather Blue BO
Identifiers:
SMILES:
Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12.[Na].[Na]
InChI:
InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;
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 | 618.5170000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 618.021556652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 41 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 12 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 247.56999999999996 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.598400000000003 | RDKit |
| molecular_mass | 618.52 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Amido_black_10B None | Legacy Database |
| cas-canonical-smile | [Na].O=N(=O)C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC=4C=CC=CC4)C(=CC3=CC2S(=O)(=O)O)S(=O)(=O)O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);; None | Legacy Database |
| cas-inchi-key | InChIKey=KDAFYLSJYIAZRY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | C.I. Acid Black 1 None | Legacy Database |
| wikipedia-name | Amido black 10B None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 149.0527999999999 | RDKit |
