ChemicalBook > CAS DataBase List > 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene

4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene

Product Name
4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
CAS No.
957208-65-0
Chemical Name
4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
Synonyms
Etrasimod Impurity 4;4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene;Benzene, 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)-;4-CHLOROMETHYL-1-CYCLOPENTYL-2-TRIFLUOROMETHYL-BENZENE(WXG02030)
CBNumber
CB12603653
Molecular Formula
C13H14ClF3
Formula Weight
262.7
MOL File
957208-65-0.mol
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4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene Property

Boiling point:
293.7±35.0 °C(Predicted)
Density 
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
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P301+P312IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.

P302+P352IF ON SKIN: wash with plenty of soap and water.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

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N-Bromosuccinimide Price

Alichem
Product number
957208650
Product name
4-Chloromethyl-1-cyclopentyl-2-trifluoromethyl-benzene
Packaging
250mg
Price
$174.9
Updated
2021/12/16
Crysdot
Product number
CD12001671
Product name
4-(Chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
Purity
97%
Packaging
1g
Price
$395
Updated
2021/12/16
Alichem
Product number
957208650
Product name
4-Chloromethyl-1-cyclopentyl-2-trifluoromethyl-benzene
Packaging
1g
Price
$402.99
Updated
2021/12/16
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4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene Chemical Properties,Usage,Production

Uses

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].

Synthesis

A two-step scalable process was developed starting from commercially available and inexpensive starting materials. An iron(III) chloride-catalyzed aryl–alkyl cross-coupling reaction provided the intermediate 1-cyclopentyl-2-(trifluoromethyl)benzene (9), which was converted to the target building block 4-chloromethyl-1-cyclopentyl-2-(trifluoromethyl)benzene by a direct regioselective chloromethylation reaction with trioxane/thionyl chloride or chlorosulfonic acid in sulfuric acid[2].

References

[1] Daniel J. Buzard*. “Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor.” ACS Medicinal Chemistry Letters 5 12 (2014): 1313–1317.
[2] Dipanjan Sengupta. “An Efficient Scale-Up Process for the Preparation of the APD334 Precursor 4-Chloromethyl-1-cyclopentyl-2-(trifluoromethyl)benzene.” Organic Process Research Development 19 6 (2015): 618–623.

4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene Preparation Products And Raw materials

Raw materials

Preparation Products

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957208-65-0, 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzeneRelated Search:


  • 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
  • 4-CHLOROMETHYL-1-CYCLOPENTYL-2-TRIFLUOROMETHYL-BENZENE(WXG02030)
  • Benzene, 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)-
  • Etrasimod Impurity 4
  • 957208-65-0