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

HCID 53402602CAS 957208-65-0

기본 정보

표준 SMILES: FC(F)(F)c1cc(CCl)ccc1C1CCCC1
InChIKey: NUFXNFBJDGCADP-UHFFFAOYSA-N
분자식: C13H14ClF3
평균 분자량: 262.7 g/mol

이름 및 식별자

우선 이름: 4-(Chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
IUPAC: 4-(chloromethyl)-1-cyclopentyl-2-(trifluoromethyl)benzene
영어명: 4-ChloroMethyl-1-cyclopentyl-2-trifluoroMethyl-benzene
분자식: C13H14ClF3
분자량: 262.7

이름 및 동의어

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

이름 더 보기

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)-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 246

물리화학적 성질

끓는 점: 293.7 · 293.7±35.0 °C(Predicted)
밀도: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

용도4-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].