3,3'-Dithiobis[6-nitrobenzoe]sure

DTNB · ELLMAN'S REAGENT · 5,5'-DITHIOBIS(2-NITROBENZOIC ACID) · Ba-2767 · 5,5'Ellmanns · 5,5&priMe · Ellmsn'sreagent · ELLMANS' REAGENT

Identifikatoren & physikalische Daten

CAS No.	69-78-3
Summenformel	C14H8N2O8S2
Durchschnittliche Molmasse	396,4 g/mol
Monoisotopische Masse	395,97220722 g/mol
SMILES	O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIKey	KIUMMUBSPKGMOY-UHFFFAOYSA-N
PubChem CID	6254
ChEMBL	CHEMBL395814
ChEBI	CHEBI:86228
EC No.	200-714-4
DTXSID	DTXSID5058779
Lokaler Name	3,3'-Dithiobis[6-nitrobenzoe]sure

XLogP	2,7
Polarare Oberfläche (TPSA)	217
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	10
Frei drehbare Bindungen	5
Schwere Atome	26
Formalladung	0
Komplexität	528
Stoffklassen	Dyes -> Indicator Dyes
Physical Description	Yellow solid[Merck Index] Light yellow powder[Sigma-Aldrich MSDS]
Schmelzpunkt	240-245 °C (dec.)(lit.)
Siedepunkt	671.9±55.0 °C(Predicted)
Dichte	1.67
Brechungsindex	1.6900 (estimate)
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	ethanol: 8mg/mLSoluble in water and ethanol.
Aggregatzustand	Yellow solid
pKa (Säurekonstante)	1.57±0.25(Predicted)
Farbe	Pale Yellow to Light Yellow
Merck	14,3551
BRN	1896821
Stabilität	Stable. Incompatible with strong bases, strong oxidizing agents.
InChI	1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKey	KIUMMUBSPKGMOY-UHFFFAOYSA-N
SMILES	OC(=O)c1cc(SSc2ccc(c(c2)C(O)=O)[N+]([O-])=O)ccc1[N+]([O-])=O
CAS Datenbank	69-78-3(CAS DataBase Reference)
EPA chemische Informationen	Benzoic acid, 3,3'-dithiobis[6-nitro- (69-78-3)

GHS-Einstufung	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: Benzoic acid, 3,3'-dithiobis[6-nitro-Benzoic acid, 3,3'-dithiobis[6-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	Intraperitoneal LD50 (mouse) = 2,080 mg/kg[RTECS] A skin and strong eye irritant[Sigma-Aldrich MSDS]
Hazard Classes and Categories	Skin Irrit. 2 (100%)
F	10
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
Zollcode	29309070
RTECS-Nr.	DG9650000
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36
Lagerklasse	11 - Combustible Solids

5,5′-Dithiobis(2-nitrobenzoic acid) is a water soluble reagent mainly used for the derivatization of sulfhydryl groups.