4-(Trifluoromethylthio)benzyl bromide

HCID 2777882CAS 21101-63-3

기본 정보

표준 SMILES: FC(F)(F)Sc1ccc(CBr)cc1
InChIKey: VAYGJBCOCRVROJ-UHFFFAOYSA-N
분자식: C8H6BrF3S
평균 분자량: 271.1 g/mol
단동위원소 질량: 269.93256795

이름 및 식별자

우선 이름: 4-(Trifluoromethylthio)benzyl bromide
IUPAC: 1-(bromomethyl)-4-(trifluoromethylsulfanyl)benzene
영어명: 4-(Trifluoromethylthio)benzyl bromide
분자식: C8H6BrF3S
분자량: 271.1

이름 및 동의어

21101-63-34-(Trifluoromethylthio)benzyl bromideDTXSID40380696RefChem:517202DTXCID20331722627-499-3(4-(Bromomethyl)phenyl)(trifluoromethyl)sulfane1-(bromomethyl)-4-(trifluoromethylsulfanyl)benzeneBenzene, 1-(bromomethyl)-4-[(trifluoromethyl)thio]-MFCD001291891-(bromomethyl)-4-[(trifluoromethyl)sulfanyl]benzene1-Bromomethyl-4-trifluoromethylsulfanyl-benzene

이름 더 보기

bromo-4-(trifluoromethylthio)toluene4-Trifluoromethylsulfanylbenzyl bromide4-(Trifluoromethylthio)benzylbromide97%4-(TRIFLUOROMETHYLSULPHIDE)BENZYL BROMIDE4-(Trifluoromethylthio)benzyl bromide 97%ALPHA-BROMO-4-(TRIFLUOROMETHYLTHIO)TOLUENE1-(bromomethyl)-4-(trifluoromethylthio)benzene

4-trifluoromethylthiobenzyl bromide1-(bromomethyl)-4-[(trifluoromethyl)sulphanyl]benzene4-trifluoromethylthiobFT-06169541-Bromomethyl-4-trifluoromethylsulfanylbenzeneSCHEMBL6977924(trifluoromethylthio)benzyl bromideSBB062024

데이터베이스 식별자

CAS: 21101-63-3
PubChem CID: 2777882
DTXSID: DTXSID40380696
EC Number: 627-499-3

물성

구조 계산 물성

XLogP: 4.2
극성 표면적: 25.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 152

물리화학적 성질

녹는점: 53 · 53-57 °C(lit.)
끓는 점: 115 · 115-118°C 13mm
밀도: 1.63 · 1.63±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 톨루엔에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
BRN: 2209970 · 2209970
InChI: 1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
InChIKey: VAYGJBCOCRVROJ-UHFFFAOYSA-N
SMILES: FC(F)(F)Sc1ccc(CBr)cc1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.