chempirical
Back to Search

Molecule

Reactive Blue 4

CAS: 13324-20-4 · C23H14Cl2N6O8S2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
13324-20-4
Molecular Formula
C23H14Cl2N6O8S2
Molecular Mass
637.44 g/mol

Identifiers

CAS Registry Number

13324-20-4

SMILES

Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3nc(Cl)nc(Cl)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O

InChI Key

RTLULCVBFCRQKI-UHFFFAOYSA-N

InChI

InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)

Names and Synonyms

  • Reactive Blue 4 Synonym
  • 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- Synonym
  • 2-Anthracenesulfonic acid, 1-amino-4-[3-[(4,6-dichloro-s-triazin-2-yl)amino]-4-sulfoanilino]-9,10-dihydro-9,10-dioxo- Synonym
  • 2-Anthraquinonesulfonic acid, 1-amino-4-[3-[(4,6-dichloro-s-triazin-2-yl)amino]-4-sulfoanilino]- Synonym
  • 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 Synonym
  • C.I. Reactive Blue 4 Synonym
  • Procion Brilliant Blue RS Synonym
  • Procion Brilliant Blue MR Synonym
  • Reactive Blue 4 Synonym
  • Procion Blue MX-R Synonym
  • Procion Brilliant Blue MX-R Synonym
  • Mikacion Brilliant Blue RS Synonym
  • Ostazin Brilliant Blue S-R Synonym
  • Orbaktiv Brilliant Blue M-R Synonym
  • Helaktyn Blue FR Synonym
  • Helaktyn Pure Blue F-R Synonym
  • Ostazin Blue S-R Synonym
  • Sigma Reactive Blue 4 Synonym
  • Procion Blue 11X-R Synonym
  • C.I. 61205 Synonym
  • Procion Blue MR Synonym
  • Reactive Brilliant Blue X-BR Synonym
  • Reactive Blue MR Synonym
  • NSC 364368 Synonym
  • Reactive Blue X-BR Synonym
  • Reactive Brilliant Blue X-BR 140% Synonym
  • Brilliant blue X-BR 140 Synonym
  • Reactive Blue MXR Synonym
  • Intracron Blue C-R Synonym
  • Reactive Blue No. 4 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 637.44 g/mol CAS Common Chemistry
637.4390000000001 g/mol RDKit
637.439 g/mol RDKit
637.419 g/mol chempirical lib
Canonical SMILES O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=CC=C(C(=C4)NC=5N=C(Cl)N=C(Cl)N5)S(=O)(=O)O)=C13)S(=O)(=O)O CAS Common Chemistry
InChI InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31) CAS Common Chemistry
InChI Key InChIKey=RTLULCVBFCRQKI-UHFFFAOYSA-N CAS Common Chemistry
Name Reactive Blue 4 CAS Common Chemistry
Heavy Atom Count 41 RDKit
Hydrogen Bond Acceptors 11 RDKit
Hydrogen Bond Donors 5 RDKit
Rotatable Bonds 5 RDKit
Aromatic Ring Count 4 RDKit
Topological Polar Surface Area 234.85999999999993 Ų RDKit
234.86 Ų RDKit
LogP 2.9385000000000012 RDKit
2.9385 RDKit
Molar Refractivity 145.14099999999993 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.0 RDKit
Exact Mass 635.9691587680002 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

Convert

Quick conversion

MW = 637.44 g/mol. Edit any field — others recompute live.

Recent Searches

Acetone
Ethanol
↑ ↓ Navigate
esc Close