3-(Trifluoromethyl)benzenesulfonyl chloride

HCID 2733250

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 777-44-6
표준 SMILES: O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChIKey: ONCAZCNPWWQQMW-UHFFFAOYSA-N
분자식: C7H4ClF3O2S
평균 분자량: 244.62 g/mol
단동위원소 질량: 243.95726271

이름 및 식별자

우선 이름: 3-(Trifluoromethyl)benzenesulfonyl chloride
IUPAC: 3-(trifluoromethyl)benzenesulfonyl chloride
영어명: 3-(Trifluoromethyl)benzenesulfonyl chloride
분자식: C7H4ClF3O2S
분자량: 244.62

이름 및 동의어

3-(Trifluoromethyl)benzenesulfonyl chloride777-44-63-(trifluoromethyl)benzenesulphonyl chlorideDTXSID80369809RefChem:496373DTXCID90320845628-089-73-(Trifluoromethyl)Benzene-1-Sulfonyl Chloride3-trifluoromethylbenzenesulfonyl chlorideMFCD00014724BENZENESULFONYL CHLORIDE, 3-(TRIFLUOROMETHYL)-m-trifluoromethylbenzenesulfonyl chloride

이름 더 보기

ALPHA,ALP3-(Trifluoromethyl)Benze3-TRIFLUOROMETHYLBENZENESU3-(TRIFLUOROMETHYL)BENZENESULFONYL3-(Chlorosulphonyl)benzotrifluoride3-Trifluoromethyl-1-SulfonylChloride3-TRIFLUOROMETHYLBENZENESULFOCHLORIDE3-(rifluoromethyl)benzenesulfonyl chloride

m-Trifluoromethylphenylsulfonyl chloride3-(trifluoromethyl)-benzenesulfonyl chloride3-(trifluoromethyl)phenylsulfonyl chloride3-(Trifluoromethyl)benzenesulfonic acid chlorideSCHEMBL67827SCHEMBL27468574ALBB-018195SBB063783

데이터베이스 식별자

CAS: 777-44-6
PubChem CID: 2733250
DTXSID: DTXSID80369809
EC Number: 628-089-7
Nikkaji: J1.090.761F

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: 293

물리화학적 성질

녹는점: 90 · 90-92 °C
끓는 점: 88 · 88-90 °C6 mm Hg(lit.)
밀도: 1.526 g/mL · 1.526 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.485(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 액체
색상: 투명하고 연한 노란색에서 갈색까지
BRN: 2650774 · 2650774
InChI: 1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChIKey: ONCAZCNPWWQQMW-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cccc(c1)S(Cl)(=O)=O

화학적 성질

clear pale yellow to brown liquid

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 5 notifications to the ECHA C&L Inventory.

유해성 정보

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

안전 데이터

wgk: 3
ridadr: UN 3265 8/PG 2
HS 번호: 29049090
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-25
포장분류: II
위험 등급: 8
F 고인화성물질: 10-21
위험 참고 사항: Corrosive/Moisture Sensitive
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도3-(Trifluoromethyl)benzenesulfonyl chloride can be used as a trifluoromethylating agent for the fluoroalkylation of heterocycles, aromatics, and heteroaromatics.