4,4'-Dinitrostilben-2,2'-disulfonsure

(E)-6,6'-(Ethene-1,2-diyl)bis(3-nitrobenzenesulfonic acid) · DNTS · DNSDA · Chebi:34663 · SALOR-INT L170224-1EA · UETHPMGVZHBAFB-UHFFFAOYSA-N · DINITROSTILBENEDISULFONIC ACID · 4,4'-Dinitro-2,2'-disulfostilbene

https://huagongshe.com/de/chemical/19459

Molekülstruktur von 4,4'-Dinitrostilben-2,2'-disulfonsure

Identifikatoren & physikalische Daten

CAS No.	128-42-7
Summenformel	C14H10N2O10S2
Durchschnittliche Molmasse	430,4 g/mol
Monoisotopische Masse	429,97768652 g/mol
SMILES	O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey	UETHPMGVZHBAFB-UHFFFAOYSA-N
PubChem CID	19459
ChEMBL	CHEMBL3306254
DTXSID	DTXSID7047019
Lokaler Name	4,4'-Dinitrostilben-2,2'-disulfonsure

Chemische & physikalische Eigenschaften

XLogP	1,3
Polarare Oberfläche (TPSA)	217
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	10
Frei drehbare Bindungen	4
Schwere Atome	28
Formalladung	0
Komplexität	761
Endocrine Disruptors	Potential endocrine disrupting compound
Collision Cross Section	182.4 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7027542]
Schmelzpunkt	266 °C
Dichte	1.6705 (rough estimate)
Dampfdruck	0Pa at 25℃
Brechungsindex	1.7000 (estimate)
Lagerbedingungen	2-8°C
Löslichkeit	2.629g/L in organic solvents at 20 ℃105.4g/L at 37℃
pKa (Säurekonstante)	-1.61±0.45(Predicted)
InChI	InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)
InChIKey	UETHPMGVZHBAFB-UHFFFAOYSA-N
SMILES	C(C1=CC=C([N+]([O-])=O)C=C1S(O)(=O)=O)=CC1=CC=C([N+]([O-])=O)C=C1S(O)(=O)=O
LogP (Verteilungskoeffizient)	-0.248 at 37℃
CAS Datenbank	128-42-7(CAS DataBase Reference)
EPA chemische Informationen	Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-nitro- (128-42-7)

Sicherheit & Vorschriften

TSCA-Inventar-Status	TSCA listed
Gefahrstoffdaten	128-42-7(Hazardous Substances Data)

Anwendungen & Verwendung

Verwenden

4,4'-Dinitrostilbene-2,2'-disulfonic acid is used as a chemical intermediate and a precursor of various textile dyes and fluorescent brighteners. It can also react with aniline derivatives to prepare Direct Yellow 12 azo dye.