2,2-Difluoroethyl trifluoromethanesulfonate

HCID 2774089CAS 74427-22-8

기본 정보

표준 SMILES: O=S(=O)(OCC(F)F)C(F)(F)F
InChIKey: NKULBUOBGILEAR-UHFFFAOYSA-N
분자식: C3H3F5O3S
평균 분자량: 214.11 g/mol
단동위원소 질량: 213.97230606

이름 및 식별자

우선 이름: 2,2-Difluoroethyl trifluoromethanesulfonate
IUPAC: 2,2-difluoroethyl trifluoromethanesulfonate
영어명: 2,2-Difluoroethyl trifluoromethanesulfonate
분자식: C3H3F5O3S
분자량: 214.11

이름 및 동의어

2,2-difluoroethyl trifluoromethanesulfonateRefChem:441162674-866-974427-22-82,2-Difluoroethyl triflateMFCD020933422,2-difluoroethyltrifluoromethanesulphonatetrifluoromethanesulfonic acid 2,2-difluoroethyl ester2,2-difluoroethyl trifluoromethanesulphonateDTXSID30378880Methanesulfonic acid,1,1,1-trifluoro-, 2,2-difluoroethyl ester2,2-difluoroethyltrifluoromethanesulfonate

이름 더 보기

DK883DKSI046DKFELEX02352,2-Difluoro-ethyl 1,1,1- triflate2-DIFLUOROETHYL TRIFLUOROMETHANESULFONATE2,2-Difluoroethyltrifluoromethanesulphonate98%

C3H3F5O3Sdifluorethyltriflatedifluoroethyl triflateMethanesulfonic acid, trifluoro-, 2,2-difluoroethyl esterSCHEMBL145453SBB094915AKOS005762882CS-W023132

데이터베이스 식별자

CAS: 74427-22-8
PubChem CID: 2774089
DTXSID: DTXSID30378880
EC Number: 674-866-9
Nikkaji: J969.265G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 51.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 8
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 223

물리화학적 성질

끓는 점: 118 · 118-120°C
밀도: 1.615 · 1.6150
굴절률: 1.33 · 1.3300-1.3340
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
물리적 상태: 투명한 액체
색상: 무색~연황색
InChI: InChI=1S/C3H3F5O3S/c4-2(5)1-11-12(9,10)3(6,7)8/h2H,1H2
InChIKey: NKULBUOBGILEAR-UHFFFAOYSA-N
SMILES: C(F)(F)(F)S(OCC(F)F)(=O)=O
EPA: 2 · 2,2-Difluoroethyl triflate (74427-22-8)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302+H312+H332 (88.6%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)

안전 데이터

ridadr: 2810
HS 번호: 29159000
risk_code: 20/21/22-36/37/38-23/24/25
hazard_code: T,Xi
safety_code: 23-26-36-63-45-36/37/39
포장분류: II
위험 등급: IRRITANT-HARMFUL
위험 참고 사항: Toxic

화학 및 산업

응용 분야

용도2,2-Difluoroethyl Triflate is used to prepare kinesin spindle protein inhibitors for treatment of taxane-refractory cancer. It is also used to synthesize MexAB-OprM specific efflux pump inhibitors in Pseudomonas aeruginosa.