Reactive Blue 4

HCID 25863

Notes Reactions

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Basic information

CAS: 13324-20-4
Standard SMILES: Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: RTLULCVBFCRQKI-UHFFFAOYSA-N
Molecular formula: C23H14Cl2N6O8S2
Average molar mass: 637.4 g/mol
Monoisotopic mass: 635.96915877

Overview

used in affinity labeling of enzymes; RN given refers to parent cpd

Names & identifiers

Preferred name: Reactive Blue 4
IUPAC: 1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
English name: REACTIVE BLUE 4
Molecular formula: C23H14Cl2N6O8S2
Molecular weight: 637.43

Names & synonyms

Reactive Blue 4Procion blue MX-R13324-20-4C.I. Reactive Blue 4Ostazin Brilliant Blue S-RNSC-364368M3J92M47JZDTXSID20654122-Anthracenesulfonic acid, 1-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-RefChem:868544DTXCID0034140

Show more names

CI 61205Blue MRCI NO 61205modrreaktivni4Ambifix Blue CRBrill.Blue X-BROstazin Blue S-RViactive Blue MRReactive Blue MR

236-363-9MFCD00001218NSC3643681-amino-4-((3-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-sulfophenyl)amino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid1-amino-4-[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfo-anilino]-9,10-dioxo-anthracene-2-sulfonic acidProcion Brilliant Blue MRMikacion Brilliant Blue RS

Database identifiers

CAS: 13324-20-4
PubChem CID: 25863
DTXSID: DTXSID2065412
ChEMBL: CHEMBL1741102
UNII: M3J92M47JZ
EC Number: 236-363-9
Nikkaji: J9.564H

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 248 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 14
Rotatable bonds: 6
Heavy atoms: 41
Formal charge: 0
Complexity: 1,220

Physicochemical properties

Boiling point: 291 °C · 291°C (rough estimate)
Density: 1.5315 · 1.5315 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: 2 · 2-8°C
form: saline suspension
pka: -1.22 · -1.22±0.20(Predicted)
Colour Index: 61205 · 61205
color: Blue to dark blue
λmax: 595 nm · 595 nm
BRN: 602258 · 602258
Major Application: diagnostic assay manufacturinghematologyhistology
InChIKey: RTLULCVBFCRQKI-UHFFFAOYSA-N
SMILES: Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Cl)n3)c2)S(O)(=O)=O)c4C(=O)c5ccccc5C(=O)c14)S(O)(=O)=O
CAS DataBase Reference: 13324 · 13324-20-4(CAS DataBase Reference)
FDA UNII: 3 J92M47JZ · M3J92M47JZ
EPA Substance Registry System: 2 · 2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo- (13324-20-4)
UNSPSC Code: 12171500 · 12171500
NACRES: 47 · NA.47
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 22 · 22-24/25-26
WGK Germany: 3 · 3
RTECS: 1030000 · CB1030000
TSCA: TSCA listed
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2
Toxicity: 50 · rat,LD50,oral,8980mg/kg (8980mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1328, 1986.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: 2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-

2-Anthracenesulfonic acid, 1-amino-4-3-(4,6-dichloro-1,3,5-triazin-2-yl)amino-4-sulfophenylamino-9,10-dihydro-9,10-dioxo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: CB1030000
Toxicity: rat,LD50,oral,8980mg/kg (8980mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1328, 1986.
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-26
Storage Class: 11 - Combustible Solids
Hazard statements: H319
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Anthracenesulfonic acid, 1-amino-4-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfophenyl]amino]-9,10-dihydro-9,10-dioxo-: ACTIVE

Applications

UsesReactive Blue 4 (CAS# 13324-20-4) is an organic dye used in textiles. Reactive Blue 4 is water-soluble and a pollutant, and has been decolourized in water using microbial fuel cells. Dyes and metabolites.

Preparation methods

Preparation1-Amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid and 2,4-Diaminobenzenesulfonic acid condensation, and 2,4,6-Trichloro-1,3,5-triazine condensation and salting-out.

Upstream & downstream products

Upstream raw materials

Suppliers72 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

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Compound notes

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