Pyridine-3-sulfonyl chloride

HCID 3164136CAS 16133-25-8

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Grundinformationen

Standard-SMILES: O=S(=O)(Cl)c1cccnc1
InChIKey: CDRNYKLYADJTMN-UHFFFAOYSA-N
Summenformel: C5H4ClNO2S
Durchschnittliche Molmasse: 177,61 g/mol
Monoisotopische Masse: 176,96512705

Namen und Bezeichner

Bevorzugter Name: Pyridine-3-sulfonyl chloride
IUPAC: pyridine-3-sulfonyl chloride
Englischer Name: pyridine-3-sulfonyl chloride
Summenformel: C5H4ClNO2S
Molmasse: 177.61

Namen und Synonyme

Pyridine-3-sulfonyl chloride16133-25-83-Pyridinesulfonyl chlorideDTXSID70936483RefChem:870744DTXCID80970398688-270-1813222-82-1pyridine-3-sulfonylchlorideMFCD034527473-Pyridylsulfonyl chloridem-Pyridinesulfonyl Chloride

Weitere Namen anzeigen

3-Pyridine sulphonyl chloride3-PYRIDINESULFONYL CHLORIDE HYDROCHLORIDEPYRIDINE-3-SULPHONYL CHLORIDE HYDROCHLORIDEVonoprazan-8Vonoprazan-029TAK438 Impurity 68Vonolazan impurity 8Vonorazan Impurity 66Vonoprazan Impurity 50

Vonoprazan Impurity 163-pyridinesulfonylchloride3-pyridinesulphonylchloride3-pyridinylsulfonyl chloridepyrid-3-ylsulfonyl chloridepyridin-3-sulfonyl chloridepyridine-3-sulphonylchloride3-pyridine sulfonyl chloride

Datenbank-Bezeichner

CAS: 16133-25-8
PubChem CID: 3164136
DTXSID: DTXSID70936483
UNII: QB86L75A7T
EC Number: 688-270-1
Nikkaji: J2.492.128J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 196

Physikochemische Eigenschaften

Schmelzpunkt: 144 °C · 144 °C
Siedepunkt: 284 ℃ · 284℃
Dichte: 1.488 · 1.488
Brechungsindex: 20 · n20/D 1.556
Flammpunkt: 126 ℃ · 126℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: liquid
pka: -1.77 · -1.77±0.11(Predicted)
Farbe: Colourless to light yellow
Stabilität: Moisture Sensitive
InChI: InChI=1S/C5H4ClNO2S/c6-10(8,9)5-2-1-3-7-4-5/h1-4H
InChIKey: CDRNYKLYADJTMN-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1S(Cl)(=O)=O
LogP: 1.75 · 1.75
CAS Datenbank: 16133 · 16133-25-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 10-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27084

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: 3261
hs_code: 2933399990
risk_code: 34-43
hazard_code: Xi,C
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1BSkin Sens. 1

Chemie und Industrie

Anwendungen

Verwenden3-pyridinesulfonyl Chloride is a reagent used in the synthesis of pyrimidine derivatives with anti-proliferative activity against negative breast cancer cells.