4-クロロメチル-1-シクロペンチル-2-トリフルオロメチルベンゼン

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

HCID 53402602

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 957208-65-0
標準SMILES: FC(F)(F)c1cc(CCl)ccc1C1CCCC1
InChIKey: NUFXNFBJDGCADP-UHFFFAOYSA-N
分子式: C13H14ClF3
平均分子量: 262.7 g/mol

名称と識別子

優先名称: 4-(Chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
IUPAC: 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
現地名: 4-クロロメチル-1-シクロペンチル-2-トリフルオロメチルベンゼン
英語名: 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
分子式: C13H14ClF3
分子量: 262.7

名称と別名

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

名称をさらに表示

4-クロロメチル-1-シクロペンチル-2-トリフルオロメチルベンゼン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)-

データベース識別子

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

物性

構造計算による物性

XLogP: 5.2
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 246

物理化学的性質

沸点: 293.7 · 293.7±35.0 °C(Predicted)
比重(密度): 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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 1 件

使用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].