C.I. Direct Black 21, trisodium salt

Base Information

• Chemical Name: C.I. Direct Black 21, trisodium salt
• CAS No.: 6739-62-4
• Molecular Formula: C38H28 N8 O13 S . 3 Na
• Molecular Weight: 905.72
• European Community (EC) Number: 229-801-5
• Mol file: 6739-62-4.mol

Synonyms:C.I. 30400;Direct Black 21 trisodium;C38H28N8O13S.3Na;EINECS 229-801-5;C.I. Direct Black 21, trisodium salt;C.I. Direct Black 91, trisodium salt;C38-H28-N8-O13-S.3Na;Benzoic acid, 2-[[2-amino-6-[[4'-[(3-carboxy- 4-hydroxyphenyl)azo]-3,3'-dimethoxy[1,1'-biphenyl ]-4-yl]azo]-5-hydroxy-7-sulfo-1-naphthaleny l]azo]-5-nitro-, trisodium salt;Benoic acid, 2-[[2-amino-6-[[4'-[(-carboxy-4-hydroxphenyl) azo[-3,3'-dimethoxy[1,1'-biphenyl]-4- yl]azo]-5-hydroxy-7-sulfo-1-naphthalenylazo]-5-nitro-, trisodium salt;Benzoic acid, 2-((2-amino-6-((4'-((3-carboxy-4-hydroxyphenyl)azo)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)azo)-5-hydroxy-7-sulfo-1-naphthalenyl)azo)-5-nitro-, trisodium salt;Benzoic acid, 2-(2-(2-amino-6-(2-(4'-(2-(3-carboxy-4-hydroxyphenyl)diazenyl)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)diazenyl)-5-hydroxy-7-sulfo-1-naphthalenyl)diazenyl)-5-nitro-, sodium salt (1:3);Benzoic acid, 2-[[2-amino-6-[[4'-[(3-carboxy-4-hydroxyphenyl)azo]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]azo]-5-hydroxy-7-sulfo-1-naphthalenyl]azo]-5-nitro-, trisodium salt;Trisodium 2-[[2-amino-6-[[4'-[(3-carboxylato-4-hydroxyphenyl)azo]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]azo]-5-hydroxy-7-sulphonato-1-naphthyl]azo]-5-nitrobenzoate

Chemical Property of C.I. Direct Black 21, trisodium salt

Chemical Property:

• PSA: 350.76000
• LogP: 8.48810
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 9
• Exact Mass: 902.09548690
• Heavy Atom Count: 63
• Complexity: 1980

Purity/Quality:

99%, ^*data from raw suppliers

DIRECT BLACK 91 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C(=CC4=C(C3=O)C=CC(=C4N=NC5=C(C=C(C=C5)[N+](=O)[O-])C(=O)[O-])N)S(=O)(=O)[O-])OC)NN=C6C=CC(=O)C(=C6)C(=O)[O-].[Na+].[Na+].[Na+]
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C(=CC4=C(C3=O)C=CC(=C4N=NC5=C(C=C(C=C5)[N+](=O)[O-])C(=O)[O-])N)S(=O)(=O)[O-])OC)N/N=C\6/C=CC(=O)C(=C6)C(=O)[O-].[Na+].[Na+].[Na+]
• Uses: Direct Black 91 is used as a jet-printing ink with improved storage stability and nozzle clogging resistance. Direct Black 91 is a cotton fiber dye.