4-(Chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene

Etrasimo · Etrasimod Impurity 4 · 4-Cyclopentyl-3-(trifluoromethyl)benzyl Chloride · 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene · Benzene, 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)- · 4-CHLOROMETHYL-1-CYCLOPENTYL-2-TRIFLUOROMETHYL-BENZENE(WXG02030) · BenChemicalbookzene,4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)-

https://huagongshe.com/de/chemical/53402602

Molekülstruktur von 4-(Chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene

Identifikatoren & physikalische Daten

CAS No.	957208-65-0
Summenformel	C13H14ClF3
Durchschnittliche Molmasse	262,7 g/mol
SMILES	FC(F)(F)c1cc(CCl)ccc1C1CCCC1
InChIKey	NUFXNFBJDGCADP-UHFFFAOYSA-N
PubChem CID	53402602
EC No.	855-146-5

Chemische & physikalische Eigenschaften

XLogP	5,2
Polarare Oberfläche (TPSA)	0
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	17
Formalladung	0
Komplexität	246
Siedepunkt	293.7±35.0 °C(Predicted)
Dichte	1.226±0.06 g/cm3(Predicted)
InChI	InChI=1S/C13H14ClF3/c14-8-9-5-6-11(10-3-1-2-4-10)12(7-9)13(15,16)17/h5-7,10H,1-4,8H2
InChIKey	NUFXNFBJDGCADP-UHFFFAOYSA-N
SMILES	C1(C2CCCC2)=CC=C(CCl)C=C1C(F)(F)F

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Alarmwort	Warnung
Gefahrenhinweise	Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Anwendungen & Verwendung

Verwenden

4-chloromethyl-1-cyclopentyl-2-(trifluoromethyl)benzene is a precursor of APD334, which is a potent functional antagonist of S1P1 and has a favourable PK/PD profile, producing robust lymphocyte lowering at relatively low plasma concentrations in several preclinical species[1].