2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)
Basic information
- CAS
12236-92-9- Standard SMILES
Cc1c(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)[O-])c3)n2)c(C)c(S(=O)(=O)[O-])c(C)c1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]- InChIKey
ZUCXUTRTSQLRCV-UHFFFAOYSA-K- Molecular formula
- C32H23ClN7Na3O11S3
- Average molar mass
- 882.2 g/mol
- Monoisotopic mass
- 880.9999286
Names & identifiers
- Preferred name
- 2-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)
- IUPAC
- trisodium;1-amino-4-[3-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate
- English name
- trisodium 1-amino-4-[[3-[[4-chloro-6-[(3-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate
- Molecular formula
- C32H27ClN7NaO11S3
- Molecular weight
- 840.23
Names & synonyms
DTXSID608902622-Anthracenesulfonic acid, 1-amino-4-((3-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)Trisodium 1-amino-4-((3-((4-chloro-6-((3-sulphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)-2,4,6-trimethyl-5-sulphonatophenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonateTrisodium 1-amino-4-[[3-[[4-chloro-6-[(3-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonateRefChem:465268DTXCID001079199277-040-2602-661-612236-92-9C.I. Reactive Blue 4972927-99-2
Show more names
1-Amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid sodium salt
Properties
Computed structural properties
- Topological polar surface area
- 332 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 6
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,700
Physicochemical properties
- Density
- 1.416 · 1.416[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 20℃
- Water Solubility
- 332 g/L · 332g/L at 20℃
- LogP
- -3.88 at · -3.88 at 20℃
- EPA Substance Registry System
- 2 · 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, trisodium salt (72927-99-2)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H317-H412
- Precautionary statements
- 280 · P280-P305+P351+P338-P310-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501
- TSCA
- TSCA listed
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 26.9% (14 of 52) of reports.
Danger
H317 (67.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:3)
REACH registered substance: Trisodium 1-amino-4-[[3-[[4-chloro-6-[(3-sulphonatophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulphonatophenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate (EC: 277-040-2)
Hazard Classes and CategoriesSkin Sens. 1 (67.3%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H318-H317-H412
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338-P310-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Anthracenesulfonic acid, 1-amino-4-[[3-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-, sodium salt (1:3): ACTIVE
Suppliers
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Compound notes
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