CAS 2991-42-6 4-(Trifluoromethyl)benzenesulfonyl chloride (HCID 2777399)

기본 정보

CAS: 2991-42-6
표준 SMILES: O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1
InChIKey: OZDCZHDOIBUGAJ-UHFFFAOYSA-N
분자식: C7H4ClF3O2S
평균 분자량: 244.62 g/mol
단동위원소 질량: 243.95726271

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)benzenesulfonyl chloride
IUPAC: 4-(trifluoromethyl)benzenesulfonyl chloride
현지명: 4-(트리플루오로메틸)벤젠-1-술포닐클로라이드
영어명: 4-(Trifluoromethyl)benzene-1-sulfonyl chloride
분자식: C7H4ClF3O2S
분자량: 244.62

이름 및 동의어

4-(Trifluoromethyl)benzenesulfonyl chloride2991-42-6DTXSID50380506RefChem:97588DTXCID90331532628-503-64-(trifluoromethyl)benzene-1-sulfonyl chlorideMFCD000424224-(trifluoromethyl)benzenesulfonylchloride4-trifluoromethylbenzenesulfonyl chloridep-trifluoromethylbenzenesulfonyl chloride4-trifluoromethylbenzene sulfonyl chloride

이름 더 보기

4-(트리플루오로메틸)벤젠-1-술포닐클로라이드4-(TRIFLUOROMETHYL)BENZENESULPHONYL CHLORIDEBUTTPARK 52\11-364-(Chlorosulphonyl)benzotrifluoride4-(Trifluoromethyl)benzenesulfonylChlorTrifluoroMethyl-benzenesulfonyl chloride4-(TRIFLUOROMETHYL)BENZENESULFONYCHLORIDE4-(trifluoroMethyl)benzene sulfonyl chloriep-(triflouromethyl)benzenesulfonyl Chloride

p-(trifluoromethyl)benzenesulfonyl chlorideBenzenesulfonyl chloride, 4-(trifluoromethyl)-4-(trifluoromethyl)phenylsulfonyl chloride4-(trifluoromethyl)benzenesulfonic acid chlorideSCHEMBL61336AC-805CK2502SBB063004

데이터베이스 식별자

CAS: 2991-42-6
PubChem CID: 2777399
DTXSID: DTXSID50380506
EC Number: 628-503-6
Nikkaji: J1.687.297K

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 42.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 285

물리화학적 성질

녹는점: 30 · 30-34 °C(lit.)
끓는 점: 76 °C · 76 °C
밀도: 1.532 · 1.532±0.06 g/cm3(Predicted)
인화점: 220 °F · 220 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 저융점 고체
색상: 흰색에서 연한 노란색
BRN: 2113604 · 2113604
InChI: InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey: OZDCZHDOIBUGAJ-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC=C(C(F)(F)F)C=C1

화학적 성질

White ro pale yellow low melting 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29049090
risk_code: 14-34
hazard_code: C
safety_code: 22-26-36/37/39-45-26 36/37/3945
포장분류: II
위험 등급: 8
위험 참고 사항: Corrosive/Moisture Sensitive
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도4-(Trifluoromethyl)benzenesulfonyl chloride may be used to synthesize β-arylated thiophenes and 2,5-diarylated pyrrolevia palladium catalyzed desulfitative arylation of thiophenes and pyrroles, respectively.4-(Trifluoromethyl)benzenesulfonyl chloride and N-vinylpyrrolidinone in acetonitrile can undergo photo-irradiation with visible light in the presence of Ir(ppy)2(dtbbpy)PF6 ([4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis[2-(2-pyridinyl-N)phenyl-C]iridium(III)hexafluorophosphate) and disodium phosphate to give the corresponding E-vinyl sulfone.