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

5,5'-Dithiobis(2-nitrobenzoic Acid)

HCID 6254CAS 69-78-3

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Grundinformationen

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
ChEMBL: CHEMBL395814
ChEBI: CHEBI:86228
UNII: 9BZQ3U62JX
EC Number: 200-714-4
Nikkaji: J2.332.125D、J4.870D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 217 Å²
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.
Merck: 14 · 14,3551
BRN: 1896821 · 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 · 69-78-3(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzoic acid, 3,3'-dithiobis[6-nitro- (69-78-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 · 2 Einträge

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.

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

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.