4-(Chlormethyl)pyridiniumchlorid

4-(Chloromethyl)pyridinium chloride

HCID 74570CAS 1822-51-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cl.ClCc1ccncc1
InChIKey: ZDHKVKPZQKYREU-UHFFFAOYSA-N
Summenformel: C6H7Cl2N
Durchschnittliche Molmasse: 164,03 g/mol
Monoisotopische Masse: 162,99555458

Namen und Bezeichner

Bevorzugter Name: 4-(Chloromethyl)pyridinium chloride
IUPAC: 4-(chloromethyl)pyridine;hydrochloride
Lokaler Name: 4-(Chlormethyl)pyridiniumchlorid
Englischer Name: 4-(Chloromethyl)pyridine hydrochloride
Summenformel: C6H6ClN.ClH
Molmasse: 164.03

Namen und Synonyme

4-(Chloromethyl)pyridinium chloridePyridine, 4-(chloromethyl)-, hydrochlorideDTXSID00171264RefChem:515673DTXCID10937554-(Chloromethyl)-pyridinium chloride217-350-74-(Chloromethyl)pyridine hydrochloride1822-51-14-Picolyl chloride hydrochloride4-Chloromethylpyridine hydrochloride4-Chloromethyl-pyridine hydrochloride

Weitere Namen anzeigen

4-Picolyl chlorideTIMTEC-BB SBB0039174-Picolyl chloride h4-Plcolyl Chloride Hydrochloride4-(Chloromethyl) Pyridine HCL 99%4-(Chloromethyl)pyridine hydrochl4-Picolyl chloride hydrochloride,97%

MFCD000128264-(chloromethyl)pyridine;hydrochloridePyridine, 4-(chloromethyl)-, hydrochloride (1:1)NSC-664834-(chloromethyl)pyridine, chloride4-CHLOROMETHYLPYRIDINE4-(CHLOROMETHYL)PYRIDINE HCLCCRIS 1728

Datenbank-Bezeichner

CAS: 1822-51-1
PubChem CID: 74570
DTXSID: DTXSID00171264
ChEMBL: CHEMBL4593693
UNII: W6PTX3LTA8
EC Number: 217-350-7

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 12,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 59,5

Physikochemische Eigenschaften

Schmelzpunkt: 166 · 166-173 °C(lit.)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: soluble in DMSO, Methanol
Aggregatzustand: Fine Crystalline Powder
Farbe: Yellow to orange
Wasserlöslichkeit: 750 g/L · 750 g/L (20 ºC)
BRN: 3689154 · 3689154
InChI: InChI=1S/C6H6ClN.ClH/c7-5-6-1-3-8-4-2-6;/h1-4H,5H2;1H
InChIKey: ZDHKVKPZQKYREU-UHFFFAOYSA-N
SMILES: C1=NC=CC(CCl)=C1.[H]Cl
CAS Datenbank: 1822 · 1822-51-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information4-(Chloromethyl)-pyridinium chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (16.3%)

Sicherheitsdaten

F: 3-10
wgk: 3
ridadr: UN 3261 8/PG 3
hs_code: 29333999
risk_code: 34-4-22-36/37/38
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45-36
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIt finds its application as a reagent for protection of carboxyl termini of peptides as 4-picolyl esters, providing a polar 'handle' which aids in separation and purification of the peptide. The group can be introduced in the presence of a base, e.g. tetramethylguanidine, is stable to acid-catalyzed removal of Cbz protecting group and can be removed by base, Na in liquid ammonia or catalytic hydrogenolysis. It is also applied in conjunction with Amberlyst15 resin in peptide synthesis. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.