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Benzoic Acid, 5-[2-[4′-[2-[2,4-Diamino-5-[2-(4-Sulfophenyl)Diazenyl]Phenyl]Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]-2-Hydroxy-, Sodium Salt (1:2)
CAS: 3811-71-0 | C31H24N8Na2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3811-71-0
Molecular Formula:
C31H24N8Na2O6S
Molecular Weight:
682.6300000000003 g/mol
Names and Synonyms:
Benzoic Acid, 5-[2-[4′-[2-[2,4-Diamino-5-[2-(4-Sulfophenyl)Diazenyl]Phenyl]Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]-2-Hydroxy-, Sodium Salt (1:2)
Benzoic acid, 5-[2-[4′-[2-[2,4-diamino-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:2)
C.I. Direct Brown 1, disodium salt
Benzoic acid, 5-[[4′-[[2,4-diamino-5-[(4-sulfophenyl)azo]phenyl]azo][1,1′-biphenyl]-4-yl]azo]-2-hydroxy-, disodium salt
Salicylic acid, 5-[[4′-[[2,4-diamino-5-[(p-sulfophenyl)azo]phenyl]azo]-4-biphenylyl]azo]-, disodium salt
C.I. 30045
Airedale Brown GWD
Amanil Brown D 3G
Atlantic Brown 3GN
Azine Brown 2RG
Azocard Brown 3G
Bencidal Brown 3G
Azine Brown 3G
Azocard Brown 3GR
Azocard Brown 5G
Benzanil Brown GW
Benzanol Brown CG
Benzo Orange Brown D 3G
Brasilamina Brown GN
Calcomine Yellow Brown K
Chrome Leather Brown 5G
Cupranil Brown G
Diacotton Brown 3G
Diamine Brown 3GN
Diaphtamine Brown 3G
Diphenyl Brown GR
Diphenyl Brown GRI
Diphenyl Brown MG
Direct Brown D 3G
Direct Brown G
Direct Brown M 2GS
Direct Brown 3GO
Direct Brown JJ
Direct Chrome Brown G
Dirochrome Brown G
Enianil Brown 3GO
Erie Brown CN
Fenamin Brown 3G
Havana EMB
Hispamin Brown CTN
Honey Yellow 3GN
Kayaku Direct Brown 3G
Diamine Brown 3GPA
Metadiazol Brown 2JO
Mitsui Direct Brown 3G
Naphtamine Brown D 3G
Nippon Brown 3G
Paramine Brown G
Pheno Brown 3GXX
Pheno Brown RP
Tertrodirect Brown G
Trisulfon Brown M
Trisulfon Brown TW
Trisulfon Brown TWP
Metadiazol Brown 3JO
Vondacel Brown G
Direct Brown ZhKh
C.I. Direct Brown 1
Direct Brown 1
Identifiers:
SMILES:
Nc1cc(N)c(N=Nc2ccc(S(=O)(=O)O)cc2)cc1N=Nc1ccc(-c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)cc1.[Na].[Na]
InChI:
InChI=1S/C31H24N8O6S.2Na/c32-26-16-27(33)29(39-36-22-9-12-24(13-10-22)46(43,44)45)17-28(26)38-35-21-7-3-19(4-8-21)18-1-5-20(6-2-18)34-37-23-11-14-30(40)25(15-23)31(41)42;;/h1-17,40H,32-33H2,(H,41,42)(H,43,44,45);;
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 682.63 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C(O)C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC=4C=C(N=NC5=CC=C(C=C5)S(=O)(=O)O)C(N)=CC4N)C=C3)=CC=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C31H24N8O6S.2Na/c32-26-16-27(33)29(39-36-22-9-12-24(13-10-22)46(43,44)45)17-28(26)38-35-21-7-3-19(4-8-21)18-1-5-20(6-2-18)34-37-23-11-14-30(40)25(15-23)31(41)42;;/h1-17,40H,32-33H2,(H,41,42)(H,43,44,45);; None | Legacy Database |
| cas-inchi-key | InChIKey=AJWUACMISJYBND-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Benzoic acid, 5-[2-[4′-[2-[2,4-diamino-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:2) None | Legacy Database |
| LogP | 7.6531000000000065 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 682.6300000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 682.1334900480001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 48 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 12 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 5 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 238.10000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 182.50349999999983 | RDKit |
