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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
Names and Synonyms:
Reactive Blue 4
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-s-triazin-2-yl)amino]-4-sulfoanilino]-9,10-dihydro-9,10-dioxo-
2-Anthraquinonesulfonic acid, 1-amino-4-[3-[(4,6-dichloro-s-triazin-2-yl)amino]-4-sulfoanilino]-
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
C.I. Reactive Blue 4
Procion Brilliant Blue RS
Procion Brilliant Blue MR
Reactive Blue 4
Procion Blue MX-R
Procion Brilliant Blue MX-R
Mikacion Brilliant Blue RS
Ostazin Brilliant Blue S-R
Orbaktiv Brilliant Blue M-R
Helaktyn Blue FR
Helaktyn Pure Blue F-R
Ostazin Blue S-R
Sigma Reactive Blue 4
Procion Blue 11X-R
C.I. 61205
Procion Blue MR
Reactive Brilliant Blue X-BR
Reactive Blue MR
NSC 364368
Reactive Blue X-BR
Reactive Brilliant Blue X-BR 140%
Brilliant blue X-BR 140
Reactive Blue MXR
Intracron Blue C-R
Reactive Blue No. 4
Identifiers:
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:
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 637.44 g/mol | CAS Common Chemistry |
| 637.4390000000001 g/mol | RDKit | |
| 635.9691587680002 g/mol | RDKit | |
| 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 |
| LogP | 2.9385000000000012 | RDKit |
| Molar Refractivity | 145.14099999999993 | RDKit |
