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

HCID 53402602

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Basic information

CAS: 957208-65-0
Standard SMILES: FC(F)(F)c1cc(CCl)ccc1C1CCCC1
InChIKey: NUFXNFBJDGCADP-UHFFFAOYSA-N
Molecular formula: C13H14ClF3
Average molar mass: 262.7 g/mol

Names & identifiers

Preferred name: 4-(Chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
IUPAC: 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
English name: 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
Molecular formula: C13H14ClF3
Molecular weight: 262.7

Names & synonyms

957208-65-04-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzeneRefChem:515514855-146-54-CHLOROMETHYL-1-CYCLOPENTYL-2-TRIFLUOROMETHYL-BENZENEMFCD179263784-cyclopentyl-3-trifluoromethylbenzyl chlorideC13H14ClF3Etrasimod Impurity 3836AS7R2LWSSCHEMBL932498SCHEMBL30066159

Show more names

EtrasimoEtrasimod Impurity 44-CHLOROMETHYL-1-CYCLOPENTYL-2-TRIFLUOROMETHYL-BENZENE(WXG02030)BenChemicalbookzene,4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)-

BS-50866SY280351DB-1175844-Cyclopentyl-3-(trifluoromethyl)benzyl ChlorideF7921414-(cyclopentyl)-3-(trifluoromethyl)benzyl chloride4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethylbenzeneBenzene, 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)-

Database identifiers

CAS: 957208-65-0
PubChem CID: 53402602
UNII: 36AS7R2LWS
EC Number: 855-146-5

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 246

Physicochemical properties

Boiling point: 293.7 · 293.7±35.0 °C(Predicted)
Density: 1.226 · 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
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (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 information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-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].