2-Fluor-1-methylpyridiniumtoluol-p-sulfonat

2-Fluoro-1-methylpyridinium p-toluenesulfonate

HCID 171631CAS 58086-67-2

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Grundinformationen

Standard-SMILES: C[n+]1ccccc1F.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: HQWDKLAIDBOLFE-UHFFFAOYSA-M
Summenformel: C13H14FNO3S
Durchschnittliche Molmasse: 283,32 g/mol
Monoisotopische Masse: 283,06784253

Überblick

used for determination of urea in blood; RN given refers to tosylate salt; RN for parent cpd not avail 11/90

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-1-methylpyridinium p-toluenesulfonate
IUPAC: 2-fluoro-1-methylpyridin-1-ium;4-methylbenzenesulfonate
Lokaler Name: 2-Fluor-1-methylpyridiniumtoluol-p-sulfonat
Englischer Name: 2-FLUORO-1-METHYLPYRIDINIUM P-TOLUENESULFONATE
Summenformel: C13H14FNO3S
Molmasse: 283.32

Namen und Synonyme

58086-67-22-Fluoro-1-methylpyridinium p-toluenesulfonate2-Fluoro-1-methylpyridiniumDTXSID00206808RefChem:472157DTXCID90129299261-108-32-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonateMFCD000119832-Fluoro-1-methylpyridinium tosylate2-Fluoro-1-methylpyridin-1-ium4-methylbenzenesulfonateSCHEMBL103421

Weitere Namen anzeigen

1-fluoro-4-methylpyridin-1-ium2-fluoro-1-methylpyridin-1-ium1 METHYL-2-FLUOROPYRIDINIUM TOSYLATE2-Fluoro-1-methylpyridinium·tosylate2-FLUORO-1-METHYLPYRIDINIUM 4-TOLUENESULFONATE1-Methyl-2-fluoropyridinium·p-toluenesulfonate2-FLUORO-1-METHYLPYRIDINIUM TOLUENE-4-SULFONATE

2-fluoro-1-methylpyridin-1-ium;4-methylbenzenesulfonate2-fluoro-1-methylpyridin-1-ium 4-methylbenzene-1-sulfonate2-Fluoro-1-methylpyridinium p-Toluenesulphonate (Technical Grade)2-Fluoro-1-methylpyridinium p-toluenesulphonateC13H14FNO3S2-Fluoro-1-methylpyridinium Tosylate; 2-Fluoro-N-methylpyridinium TosylateEINECS 261-108-32-Fluoro-1-methylpyridinium toluene-p-sulphonate

Datenbank-Bezeichner

CAS: 58086-67-2
PubChem CID: 171631
DTXSID: DTXSID00206808
EC Number: 261-108-3

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 69,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 19
Formalladung: 0
Komplexität: 268

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Other Organic Compounds

Physical DescriptionWhite or cream-colored crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 130 · 130-134 °C(lit.)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: Acetonitrile (Sparingly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: Soluble in water (hydrolyzes), DMSO, dichloromethane, and acetonitrile.
BRN: 4345357 · 4345357
Stabilität: Moisture sensitive
Major Application: peptide synthesis
InChI: InChI=1S/C7H8O3S.C6H7FN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1
InChIKey: HQWDKLAIDBOLFE-UHFFFAOYSA-M
SMILES: C1(S(=O)([O-])=O)C=CC(C)=CC=1.C1(F)C=CC=C[N+]=1C
CAS Datenbank: 58086 · 58086-67-2(CAS DataBase Reference)

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.