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Direct Black 22
CAS: 6473-13-8 | C44H35N13Na3O11S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6473-13-8
Molecular Formula:
C44H35N13Na3O11S3
Molecular Weight:
1087.0149999999999 g/mol
Names and Synonyms:
Direct Black 22
Synonym
2-Naphthalenesulfonic acid, 6-[2-(2,4-diaminophenyl)diazenyl]-3-[2-[4-[[4-[2-[7-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]phenyl]amino]-3-sulfophenyl]diazenyl]-4-hydroxy-, sodium salt (1:3)
Synonym
2-Naphthalenesulfonic acid, 6-[(2,4-diaminophenyl)azo]-3-[[4-[p-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulfo-2-naphthyl]azo]anilino]-3-sulfophenyl]azo]-4-hydroxy-, trisodium salt
Synonym
2-Naphthalenesulfonic acid, 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]phenyl]amino]-3-sulfophenyl]azo]-4-hydroxy-, trisodium salt
Synonym
C.I. 35435
Synonym
Aizen Primula Black ACH
Synonym
Amanil Fast Black FOR
Synonym
Artificial Silk Black CA
Synonym
Atlantic Formaldehyde Black GR
Synonym
Bali Black A
Synonym
Belaform Black G
Synonym
Benzanil Fast Black 2G
Synonym
Benzonerol A
Synonym
Benzonerol AFA extra
Synonym
Benzonerol Black VS
Synonym
Benzonerol VS
Synonym
Benzonerol VSF
Synonym
Calcoform Black RN
Synonym
Carbide Fast Black G
Synonym
Carbide Fast Black GA
Synonym
Chlorazol Black GF
Synonym
Chlorazol Black GFP
Synonym
Chrome Leather Black GA
Synonym
C.I. Direct Black 22
Synonym
Cotton Black MA
Synonym
Cuprofix Black NF
Synonym
Dialuminous Black A
Synonym
Diazol Fast Black J
Synonym
Diazol Fast Black JN
Synonym
Direct Artificial Silk Black CA
Synonym
Direct Black 22
Synonym
Direct Fast Black C
Synonym
Direct Fast Black NS
Synonym
Enianerol CA
Synonym
Erie Fast Black G
Synonym
Fenamin Black VA
Synonym
Formaldehyde Fast Black 2G
Synonym
Formaldehyde Fast Black G
Synonym
Formaldehyde Fast Black GA
Synonym
Formal Fast Black B
Synonym
Formal Fast Black G
Synonym
Formal Fast Black GG
Synonym
Formalide Black GR
Synonym
Hispamin Fast Dischargeable Black CA
Synonym
Interchem Formaldehyde Black GDW
Synonym
Kayarus Black B
Synonym
Neraldolo DA
Synonym
Nyanza Fast Black FAM
Synonym
Pharmaform
Synonym
Plutoform Black CAD-CF
Synonym
Plutoform Black CD
Synonym
Pontamine Fast Black PG
Synonym
Pontamine Fast Black PGR
Synonym
Pyrazoline Black
Synonym
Sumilight Black A
Synonym
Suprazo Black B
Synonym
Tertrodirect Black CA
Synonym
Tetrazo Black MS
Synonym
Tricufix Black RL
Synonym
Visco Black NF
Synonym
Visco Black NFA
Synonym
Viscoform Black G
Synonym
Viscose Black CA
Synonym
Viscose Black COT
Synonym
Vondacel Black A
Synonym
Diphenyl Black FG
Synonym
Pyrazol Black NF
Synonym
Direct Fast Black B
Synonym
Direct Fast Black B 160
Synonym
Pyrazol Black G
Synonym
Direct Fast Black G
Synonym
Benzo Black A 250
Synonym
Kayarus Black B 160
Synonym
Direct Black CA
Synonym
Direct Black NBR
Synonym
Dyrect Black GR
Synonym
Solar Black 6NBI
Synonym
Direct Fast Black GF
Synonym
Everdirect Black VSF
Synonym
EMPA 132
Synonym
Everdirect Fast Black VSF 600
Synonym
Everlight Fast Black VSF 600
Synonym
Fast Black VSF 600
Synonym
Direct Black VSF 600
Synonym
Direct Black GF
Synonym
Direct Black S
Synonym
Cibafix Black E-R
Synonym
Kayarus Black B 300
Synonym
Direct Fast Blue GF
Synonym
Identifiers:
SMILES:
Nc1ccc(N=Nc2ccc3cc(S(=O)(=O)O)c(N=Nc4ccc(Nc5ccc(N=Nc6c(S(=O)(=O)O)cc7ccc(N=Nc8ccc(N)cc8N)cc7c6O)cc5S(=O)(=O)O)cc4)c(O)c3c2)c(N)c1.[Na].[Na].[Na]
InChI:
InChI=1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;
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 | 1087.0149999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 1086.1434197800002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 74 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 21 count | RDKit |
| Hydrogen Bond Donors | 10 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 13 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 8 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 418.55999999999995 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 9.735900000000003 | RDKit |
| molecular_mass | 1087.02 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)C=1C=C2C=CC(N=NC3=CC=C(N)C=C3N)=CC2=C(O)C1N=NC4=CC=C(C=C4)NC5=CC=C(N=NC=6C(O)=C7C=C(N=NC8=CC=C(N)C=C8N)C=CC7=CC6S(=O)(=O)O)C=C5S(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;; None | Legacy Database |
| cas-inchi-key | InChIKey=YLPKQYMRPUJLDG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Direct Black 22 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 281.33570000000003 | RDKit |