3,3'-Dithiobis[6-nitrobenzoe]sure
5,5'-Dithiobis(2-nitrobenzoic Acid)
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Grundinformationen
- CAS
69-78-3- Standard-SMILES
O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]- InChIKey
KIUMMUBSPKGMOY-UHFFFAOYSA-N- Summenformel
- C14H8N2O8S2
- Durchschnittliche Molmasse
- 396,4 g/mol
- Monoisotopische Masse
- 395,97220722
Überblick
Dithionitrobenzoic acid is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a nitrobenzoic acid and an organic disulfide.
Namen und Bezeichner
- Bevorzugter Name
- 5,5'-Dithiobis(2-nitrobenzoic Acid)
- IUPAC
- 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
- Lokaler Name
- 3,3'-Dithiobis[6-nitrobenzoe]sure
- Englischer Name
- 5,5′-Dithiobis(2-nitrobenzoic acid)
- Summenformel
- C14H8N2O8S2
- Molmasse
- 396.35
Namen und Synonyme
69-78-3DTNB5,5'-Dithiobis(2-nitrobenzoic acid)Ellman's ReagentDithionitrobenzoic acidBenzoic acid, 3,3'-dithiobis[6-nitro-Dithiobisnitrobenzoic acid3,3'-Dithiobis(6-nitrobenzoic acid)Ellmans reagentEllman Reagent2,2'-Dinitro-5,5'-dithiodibenzoic acid2,2'-Dinitro-5,5'-dithiodibenzoesaeure
Weitere Namen anzeigen
5,5'Ellmanns5,5&priMeEllmsn'sreagentELLMANS' REAGENTellmann's reagent
9BZQ3U62JXDTXSID5058779BENZOIC ACID, 3,3'-DITHIOBIS(6-NITRO-BA-2767CHEBI:862283,3'-Dithiobis[6-nitrobenzoic Acid]5,5'-dithiobis[2-nitrobenzoic acid]Reagent, Ellman's
Datenbank-Bezeichner
- CAS
69-78-3- PubChem CID
- 6254
- DTXSID
DTXSID5058779
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 217 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 528
Experimentelle und physikochemische Eigenschaften
Chemical ClassesDyes -> Indicator Dyes
Physical DescriptionYellow solid; [Merck Index] Light yellow powder; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 240 · 240-245 °C (dec.)(lit.)
- Siedepunkt
- 671.9 · 671.9±55.0 °C(Predicted)
- Dichte
- 1.67 · 1.67
- Brechungsindex
- 1.69 · 1.6900 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- 8 mg/mL · ethanol: 8mg/mL
- Aggregatzustand
- Yellow solid
- pka
- 1.57 · 1.57±0.25(Predicted)
- Farbe
- Pale Yellow to Light Yellow
- Wasserlöslichkeit
- Soluble in water and ethanol.
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (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.
Gefahrenhinweise
Regulatory Information
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
Hazards SummaryIntraperitoneal LD50 (mouse) = 2,080 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29309070
- RTECS-Nr.
- DG9650000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationChemical agents that react with SH groups. This is a chemically diverse group that is used for a variety of purposes. Among these are enzyme inhibition, enzyme reactivation or protection, and labelling.
Verwendung und Herstellung
UsesUsed as an indicator of thiols, cholinesterase, and other enzymes; [Merck Index]
General Manufacturing InformationBenzoic acid, 3,3'-dithiobis[6-nitro-: ACTIVE
Anwendungen
Verwenden5,5′-Dithiobis(2-nitrobenzoic acid) is a water soluble reagent mainly used for the derivatization of sulfhydryl groups.
Ergänzende Hinweise
DefinitionChEBI: An organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups.
Zugehörige Reaktionen
16
Notizen zur Verbindung
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