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Reference substances

Reference substances

Currently viewing:
IUPAC name:
pentasodium 5-{[4-chloro-6-({4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate

Inventory

EC number:
402-420-3
EC name:
-
CAS number:
-
Description:
REAKTIV ROT F 52 167 FW; REAKTIVROT 2540; RED RN 1941
CAS number:
89157-03-9
Synonyms
Names:
C.I. Reactive Red 239
DRIMAREN ROT LC-RN 1941 REG.
REACTIVE RED 235
Reactive Red 239
Reactive Red 241
Identifier:
EC number
402-420-3
Identifier:
IUPAC name
1,5-Naphthalenedisulfonic acid, 2-[2-[8-[[4-chloro6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5- triazin-2-yl]amino]-1-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-,sodium salt (1:5)
Identifier:
IUPAC name
Pentasodium 5-[4-chloro-6-[4-(2-sulfatoethylsulfonyl)phenylamino]-1,3,5-triazin-2-ylamino]-4-hydroxy-3-(1,5-disulfonatonaphthalen-2-ylazo)naphthalene-2,7-disulfonate
Identifier:
IUPAC name
pentasodium 5-{[4-chloro-6-({4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate
Identifier:
Colour Index
Reactive Red 239
Identifier:
other: Molecular formula
C31H19ClN7Na5O19S6
Identifier:
other: Molecular formula
Hill formula: C31 H19 Cl N7 Na5 O19 S6 CAS formula: C31 H24 Cl N7 O19 S6 . 5Na
Identifier:
other: InChl
InChI=1S/C31H24ClN7O19S6.5Na/c32-29-35-30(33-16-4-6-17(7-5-16)59(41,42)11-10-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)12-15-13-24(62(49,50)51)26(27(40)25(15)22)39-38-21-9-8-19-20(28(21)63(52,53)54)2-1-3-23(19)61(46,47)48;;;;;/h1-9,12-14,40H,10-11H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37);;;;;
Identifier:
other: SMILES notation
NA
Identifier:
other: InChl
NA
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].[Na+].OC1=C2C(NC3=NC(Cl)=NC(NC4=CC=C(C=C4)S(=O)(=O)CCOS([O-])(=O)=O)=N3)=CC(=CC2=CC(=C1\N=N\C1=C(C2=CC=CC(=C2C=C1)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[Na+].[Na+].Oc1c(N=Nc2ccc3c(cccc3c2S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc4cc(cc(Nc5nc(Cl)nc(Nc6ccc(cc6)S(=O)(=O)CCOS(=O)(=O)[O-])n5)c14)S(=O)(=O)[O-])S(=O)(=O)[O-]
Identifier:
other: SMILES notation
[Na].O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC=4C=C(C(N=NC5=CC=C6C(C=CC=C6S(=O)(=O)O)=C5S(=O)(=O)O)=C(O)C43)S(=O)(=O)O)S(=O)(=O)O
Pentasodium-5-{4-chloro-6-[4-(2-sulfatoethylsulfonyl)phenylamino]-1,3,5-triazin-2-ylamino}-4-hydroxy-3-(1,5-disulfonatonaphthalen-2-ylazo)naphthalene-2,7-disulfonate

Molecular and structural information

Molecular formula:
C31H19ClN7Na5O19S6
Molecular weight:
1 136.3
SMILES notation:
[Na+].[Na+].[Na+].[Na+].[Na+].Clc6nc(Nc3cc(cc4cc(c(/N=N/c2ccc1c(cccc1c2S([O-])(=O)=O)S([O-])(=O)=O)c(O)c34)S([O-])(=O)=O)S([O-])(=O)=O)nc(Nc5ccc(cc5)S(=O)(=O)CCOS([O-])(=O)=O)n6
InChl:
InChI=1S/C31H24ClN7O19S6.5Na/c32-29-35-30(33-16-4-6-17(7-5-16)59(41,42)11-10-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)12-15-13-24(62(49,50)51)26(27(40)25(15)22)39-38-21-9-8-19-20(28(21)63(52,53)54)2-1-3-23(19)61(46,47)48;;;;;/h1-9,12-14,40H,10-11H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37);;;;;/q;5*+1/p-5/b39-38+;;;;;
Structural formula:
Chemical structure

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