RefChem:434840
Also known as Tertrodiazo Indigo Blue BR, C.I. Direct Blue 120, trisodium salt, Diazo Blue BRSL
Key facts
What buyers check first
- CAS number
- 3626-40-2
- Formula
- C36H22N7Na3O10S3
- Molar mass
- 877.78 g/mol
- EC number
- 222-839-3
- HS code
- 320415
- Category
- Direct dyes
What is RefChem:434840?
Plain description, key identifiers and synonyms
RefChem:434840 is a chemical substance with the molecular formula C36H22N7Na3O10S3 and a molar mass of 877.78 g/mol. Its CAS registry number is 3626-40-2. The IUPAC name is trisodium, 3-[[4-[[4-[(4-aminophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-1-sulfonate.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- trisodium, 3-[[4-[[4-[(4-aminophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-1-sulfonate
- CAS number
- 3626-40-2 CAS number cross-checked
- EC number
- 222-839-3
- Molecular formula
- C36H22N7Na3O10S3
- UNII
- X3LAD6D9TT
- InChIKey
- NBAONFGKBCDXQW-UHFFFAOYSA-K
- InChI
- InChI=1S/C36H25N7O10S3.3Na/c37-20-5-7-21(8-6-20)38-39-32-15-13-30(24-11-9-22(17-28(24)32)54(45,46)47)40-42-33-16-14-31(25-12-10-23(18-29(25)33)55(48,49)50)41-43-34-19-35(56(51,52)53)26-3-1-2-4-27(26)36(34)44;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3
- SMILES (canonical and isomeric)
- C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C6C=CC(=CC6=C(C=C5)N=NC7=CC=C(C=C7)N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Synonyms
- Tertrodiazo Indigo Blue BR
- C.I. Direct Blue 120, trisodium salt
- Diazo Blue BRSL
- Diazo Direct Blue L
- Direct Diazo Blue L
- Diazophenyl Blue BRN
- Fenamin Diazo Blue B
- Trisodium 3-((4-((4-((4-aminophenyl)azo)-6-sulphonatonaphthyl)azo)-6-sulphonatonaphthyl)azo)-4-hydroxynaphthalene-1-sulphonate
- Paramine Diazo Blue BR
- Phenazo Indigo Blue BR
- Benzanil Diazo Blue BRM
- C.I. 34085
- Diazamine Leather Blue BR
- Benzamin Indigo Blue BRLS
- Diazo Indigo Blue BRA-CF
- Diazamine Blue BR (VAN)
- Diazo Indigo Blue BR (VAN)
- Phenazo Indigo Blue BRR (VAN)
- C.I. Direct Blue 120 (VAN)
- Trisodium 3-{[4-({4-[(4-aminophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl}diazenyl)-6-sulfonatonaphthalen-1-yl]diazenyl}-4-hydroxynaphthalene-1-sulfonate
- trisodium, 3-[[4-[[4-[(4-aminophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-1-sulfonate
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 877.78 g/molcalc.Computed value |
|---|---|
| Exact mass | 877.0283 Dacalc.Computed value |
| LogP (octanol/water) | -0.6calc.Computed value |
| Topological polar surface area | 292 Ųcalc.Computed value |
| Hydrogen bond donors | 2calc.Computed value |
| Hydrogen bond acceptors | 17calc.Computed value |
| Rotatable bonds | 9calc.Computed value |
| Heavy atoms | 59calc.Computed value |
| Rings | 7calc.Computed value |
| Aromatic rings | 7calc.Computed value |
| Fraction sp3 carbons | 0calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Components | 4calc.Computed value |
| Lipinski rule of five | Fails (2 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
c1ccc(N=Nc2ccc(N=Nc3ccc(N=Nc4ccc5ccccc5c4)c4ccccc34)c3ccccc23)cc1
7 rings, 42 atoms.
23 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
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RefChem:434840 price
Indicative price range per kg from live supplier offers
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Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
United States
- TSCA inventory (USA)Status: Inactive in US commerce
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code RefChem:434840 is traded under.
Vat dyes (including those usable in that state as pigments) and preparations based thereon
* Partner reported figures, a lower bound.
The HS code shown for RefChem:434840 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Parent compound
The neutral parent of this salt, hydrate or mixture
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![Sodium 6-[(4-aminophenyl)azo]-5-hydroxynaphthalene-1-sulphonate chemical structure, C16H12N3NaO4S, CAS 5858-51-5](/s/VFYDFVDOOIPQHX-UHFFFAOYSA-M.svg)
![Disodium, 4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate chemical structure, C24H18N4Na2O7S2](/s/ARGFWAXVCJXLFX-UHFFFAOYSA-L.svg)
![Disodium 4-amino-3-[[4'-[(1-hydroxy-4-sulphonato-2-naphthyl)azo][1,1'-biphenyl]-4-yl]azo]naphthalene-1-sulphonate chemical structure, C32H21N5Na2O7S2, CAS 2429-70-1](/s/ZWYHVBGOBINPHN-UHFFFAOYSA-L.svg)
Same formula isomers
Different compounds that share this molecular formula
![Trisodium 8-[[4-[(4-aminophenyl)azo]-6-sulphonatonaphthyl]azo]-5-[(2-hydroxy-6-sulphonatonaphthyl)azo]naphthalene-2-sulphonate chemical structure, C36H22N7Na3O10S3, CAS 3626-30-0](/s/IQFQVVOOEPYCAH-UHFFFAOYSA-K.svg)
![Trisodium, 7-amino-4-hydroxy-3-[[6-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate chemical structure, C36H22N7Na3O10S3, CAS 15792-47-9](/s/HWIIBHNOQNILPL-UHFFFAOYSA-K.svg)
Frequently asked questions
Quick answers about RefChem:434840, based on the data on this page
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Guides for buyers
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- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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