4-(Chloromethyl)-1,3-thiazole hydrochloride

HCID 2763289CAS 7709-58-2

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Grundinformationen

Standard-SMILES: Cl.ClCc1cscn1
InChIKey: NVTBASMQHFMANH-UHFFFAOYSA-N
Summenformel: C4H5Cl2NS
Durchschnittliche Molmasse: 170,06 g/mol
Monoisotopische Masse: 168,95197552

Namen und Bezeichner

Bevorzugter Name: 4-(Chloromethyl)-1,3-thiazole hydrochloride
IUPAC: 4-(chloromethyl)-1,3-thiazole;hydrochloride
Englischer Name: 4-(CHLOROMETHYL)THIAZOLE HYDROCHLORIDE
Summenformel: C4H4ClNS.ClH
Molmasse: 170.06

Namen und Synonyme

4-(chloromethyl)-1,3-thiazole HydrochlorideRefChem:515505672-064-37709-58-24-(Chloromethyl)thiazole hydrochloride4-(chloromethyl)thiazole hcl4-chloromethylthiazole hydrochlorideMFCD020947384-(chloromethyl)-1,3-thiazole;hydrochloride4-(chloromethyl)thiazolehclSCHEMBL122926DTXSID60376874

Weitere Namen anzeigen

chloromethylthiazolehydrochloride4-CHLOROMETHYL-THIAZOLECHLOROMETHYLTHIAZOLE-4 HCL4-(CHLOROMETHYL)-1,3-THIAZOLE4-chloroMethythiazole hydrochloride4-ChloroMethylthiazoliuM hydrochloride4-(Chloromethyl)thiazole Hydrochloride >4-(CHLOROMETHYL)-1,3-THIAZOLE HYDROCHLORIDE

NVTBASMQHFMANH-UHFFFAOYSA-N4-(chloromethyl)thiazole HCl salt4-(chloromethyl)thiazolehydrochloride4-chloromethyl thiazole hydrochloride4-chloromethyl-thiazole hydrochlorideCL2524SBB0549354-(chloromethyl)thiazole;hydrochloride

Datenbank-Bezeichner

CAS: 7709-58-2
PubChem CID: 2763289
DTXSID: DTXSID60376874
EC Number: 672-064-3

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 41,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 59,7

Physikochemische Eigenschaften

Schmelzpunkt: 166 · 166-167 °C (sublm)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
InChI: InChI=1S/C4H4ClNS.ClH/c5-1-4-2-7-3-6-4;/h2-3H,1H2;1H
InChIKey: NVTBASMQHFMANH-UHFFFAOYSA-N
SMILES: S1C=C(CCl)N=C1.[H]Cl
CAS Datenbank: 7709 · 7709-58-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (40%)

Sicherheitsdaten

wgk: 3
hs_code: 2934100090
risk_code: 36/37/38-41-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(Chloromethyl)thiazole hydrochloride and its derivatives can be used to prepare 4-thiazole carboxylic acid. It has been shown that in the study of synthesis of conformationally restricted RGD-containing integrin ligands by efficient solid-phase intramolecular thioalkylation, the reaction of S-nucleophiles with the newly generated N-terminal 4-chloromethyl thiazoles afforded the desired cyclic RGD product 5 with high purity and good overall yield[1].