4-(Trifluoromethylsulfanyl)phenol

HCID 3815158

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 461-84-7
표준 SMILES: Oc1ccc(SC(F)(F)F)cc1
InChIKey: YYCPTWHVKSATQK-UHFFFAOYSA-N
분자식: C7H5F3OS
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.00132044

이름 및 식별자

우선 이름: 4-(Trifluoromethylsulfanyl)phenol
IUPAC: 4-(trifluoromethylsulfanyl)phenol
영어명: 4-(Trifluoromethylthio)phenol
분자식: C7H5F3OS
분자량: 194.17

이름 및 동의어

4-(trifluoromethylsulfanyl)phenolRefChem:517196620-583-04-(Trifluoromethylthio)phenol461-84-74-((Trifluoromethyl)thio)phenol4-[(trifluoromethyl)sulfanyl]phenolMFCD00036035p-(trifluoromethylthio)phenol4-(Trifluoromethylthio)phenol, 98%4-[(trifluoromethyl)thio]phenol4-[(Trifluoromethyl)sulphanyl]phenol

이름 더 보기

IFLAB-BB F2108-01514-(TrifluoromethylthToltrazuril Impurity Atrifluoromethylthio)phenol4-Trifluoromethylmercaptophenol4-[(Trifluoromethyl)sulphanyl]phenol 97%

4-trifluoromethylsulfanyl-phenolPhenol, 4-[(trifluoromethyl)thio]-4-[(Trifluoromethyl)thio]phenol (ACI); Phenol, p-[(trifluoromethyl)thio]- (7CI, 8CI); 4-Trifluoromethylmercaptophenol; 4-Trifluoromethylsulfanylphenol; p-[(Trifluoromethyl)thio]phenolAM623334-(trifluoromethylthio)hydroxSCHEMBL518851SCHEMBL518852orb3031174

데이터베이스 식별자

CAS: 461-84-7
PubChem CID: 3815158
DTXSID: DTXSID90396803
EC Number: 620-583-0
Nikkaji: J1.730.849A

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 45.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 140

물리화학적 성질

녹는점: 57 · 57-60 °C (lit.)
끓는 점: 77 · 77-78 °C/7 mmHg (lit.)
밀도: 1.45 · 1.45
인화점: 57 °C · 57°C
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 8.53 · 8.53±0.13(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChIKey: YYCPTWHVKSATQK-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(SC(F)(F)F)C=C1

화학적 성질

Colorless or light yellow crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (98.2%): Causes skin irritation [Warning Skin corrosion/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 56 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/33907

Hazard Classes and CategoriesSkin Irrit. 2 (98.2%)

안전 데이터

wgk: 3
HS 번호: 2930909899
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT, STENCH
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-(Trifluoromethylthio)phenol may be used in the preparation of phenylamino derivative, which is an important intermediate in the synthesis of toltrazuril.

일반 설명4-(Trifluoromethylthio)phenol undergoes reaction with NBS (N-Bromosuccinimide), NIS (N-Iodosuccinimide), HNO3, HNO3/H2SO4 and 4-bromobenzyl bromide to afford bromo-, iodo-, nitro- and benzyl substituted products.