4-((Trifluoromethyl)thio)benzenemethanol

HCID 2777870

노트 반응

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기본 정보

CAS: 56456-52-1
표준 SMILES: OCc1ccc(SC(F)(F)F)cc1
InChIKey: KCWQNXIWNNTUIJ-UHFFFAOYSA-N
분자식: C8H7F3OS
평균 분자량: 208.2 g/mol
단동위원소 질량: 208.0169705

이름 및 식별자

우선 이름: 4-((Trifluoromethyl)thio)benzenemethanol
IUPAC: [4-(trifluoromethylsulfanyl)phenyl]methanol
영어명: 4-(Trifluoromethylthio)benzyl alcohol
분자식: C8H7F3OS
분자량: 208.2

이름 및 동의어

4-[(Trifluoromethyl)thio]benzenemethanol4-((Trifluoromethyl)thio)benzenemethanolRefChem:5100034-(Trifluoromethylthio)benzyl alcohol56456-52-1(4-((trifluoromethyl)thio)phenyl)methanol[4-(trifluoromethylsulfanyl)phenyl]methanol4-trifluomethylthio benzyl alcoholMFCD002363424-trifluoromethylthiobenzyl alcohol{4-[(trifluoromethyl)sulfanyl]phenyl}methanol(4-(Trifluoromethylthio)phenyl)methanol

이름 더 보기

RARECHEM AL BD 03684-(TRIFLUOMETHYLTHIO)BENZYL ALCOHOL4-(Trifluoromethylthio)benzoly Alcohol4-(Trifluoromethylthio)benzylalcohol98%4-(Trifluoromethylthio)benzyl alcohol 98%4-(Trifluoromethylthio)benzyl alcohol, 97+%Benzenemethanol, 4-[(trifluoromethyl)thio]-

4-Trifluoromethylsulfanylbenzoic acid[4-(trifluoromethylthio)phenyl]methanol[4-(trifluoromethylthio)phenyl]methan-1-ol(4-[(trifluoromethyl)sulfanyl]phenyl)methanol4-tri(4-trifluoromethylsulfanyl-phenyl)-methanolSCHEMBL95318SCHEMBL95319

데이터베이스 식별자

CAS: 56456-52-1
PubChem CID: 2777870
DTXSID: DTXSID40380691
EC Number: 671-796-0

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 45.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 152

물리화학적 성질

녹는점: 49 · 49-54 °C(lit.)
끓는 점: 197.5 · 197.5±40.0 °C(Predicted)
밀도: 1.38 · 1.38±0.1 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C, stored under nitrogen
용해도: 클로로포름, 디클로로메탄에 용해됨
산도 계수 (pKa): 13.96 · 13.96±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
BRN: 8616292 · 8616292

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 2906290090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 참고 사항: Irritant/Stench

화학 및 산업

응용 분야

용도4-(Trifluoromethylthio)benzyl alcohol is used for preparation of substituted heteroaryl- and phenylsulfamoyl compounds as peroxisome proliferator activator receptor (PPAR) agonists.