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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.

External Resources

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

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