Acid black 94 supplier | CasNO.6358-80-1

Name
trisodium 4-amino-5-hydroxy-3-[[4'-[[4-hydroxy-2-[(o-tolyl)amino]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-6-[(4-sulphonatophenyl)azo]naphthalene-2,7-disulphonate
EINECS 228-784-1
CAS No. 6358-80-1
Density
Solubility
Melting Point
Formula C₄₁H₂₉N₈Na₃O₁₁S₃
Boiling Point
Molecular Weight 974.8803
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,7-Naphthalenedisulfonicacid,4-amino-5-hydroxy-3-[[4'-[[4-hydroxy-2-[(2-methylphenyl)amino]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-6-[(4-sulfophenyl)azo]-,trisodium salt (9CI);C.I. Acid black 94, trisodium salt (8CI);C.I. Acid black 94;
PSA 349.41000
LogP 13.40730

Acid black 94 Specification

The Acid black 94, with the CAS registry number 6358-80-1, is also known as C.I. Acid black 94. Its EINECS registry number is 228-784-1. This chemical's molecular formula is C₄₁H₂₉N₈Na₃O₁₁S₃ and molecular weight is 974.8803. What's more, its systematic name is Trisodium 4-amino-5-hydroxy-3-[4-[4-[4-hydroxy-2-(o-tolylamino)phenyl]azophenyl]phenyl]azo-6-(4-sulfonatophenyl)azo-naphthalene-2, 7-disulfonate. This chemical's classification code is TSCA Flag S [Substance is identified in a proposed or final SNUR (Significant New Use Rule) under TSCA].

Physical properties about Acid black 94 are: (1)ACD/LogP: 4.28; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 19; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 284.79 Å².

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[Na+].[Na+].O=C\7\C=C/C(=N\Nc1ccc(cc1)c5ccc(/N=N/c2c(cc\4c(c2N)C(=O)C(=N/Nc3ccc(cc3)S([O-])(=O)=O)/C(=C/4)S([O-])(=O)=O)S([O-])(=O)=O)cc5)C(/Nc6ccccc6C)=C/7
(2) InChI: InChI=1/C41H32N8O11S3.3Na/c1-23-4-2-3-5-32(23)43-34-22-30(50)16-19-33(34)47-44-27-10-6-24(7-11-27)25-8-12-28(13-9-25)45-48-39-35(62(55,56)57)20-26-21-36(63(58,59)60)40(41(51)37(26)38(39)42)49-46-29-14-17-31(18-15-29)61(52,53)54;;;/h2-22,43-44,46H,42H2,1H3,(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3/b47-33+,48-45+,49-40+;;;
(3) InChIKey: RDCIFKSNGDUMLS-PWEUHXBVBT

Product Name

trisodium 4-amino-5-hydroxy-3-[[4'-[[4-hydroxy-2-[(o-tolyl)amino]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-6-[(4-sulphonatophenyl)azo]naphthalene-2,7-disulphonate

Acid black 94 Specification

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