CAS 82113-65-3 Bis(trifluoromethane)sulfonimide (HCID 157857)

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 82113-65-3
표준 SMILES: O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIKey: ZXMGHDIOOHOAAE-UHFFFAOYSA-N
분자식: C2HF6NO4S2
평균 분자량: 281.16 g/mol
단동위원소 질량: 280.92511883

개요

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이름 및 식별자

우선 이름: Bis(trifluoromethane)sulfonimide
IUPAC: 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
영어명: Trifluoromethanesulfonimide
분자식: C2HF6NO4S2
분자량: 281.15

이름 및 동의어

Bis(trifluoromethane)sulfonimideRefChem:111350782113-65-31,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamideTrifluoromethanesulfonimide1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamideBis(trifluoromethanesulfonyl)imideBistrifluoromethanesulfonimidebis(trifluoromethylsulfonyl)imidetriflimidetriflic imideC2HF6NO4S2

이름 더 보기

Tf2NHHNTF2TFSIbis(Trifluoromethanesulphonyl)imidebis(trifluoromethanesulfonyl)amideBIS(TRIFLUOROMETHANESULFONYL)AMINEBis[(trifluoroMethyl)sulphonyl]aMineBIS(TRIFLUOROMETHANE)SULFONAMIDE

MFCD002141541,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamideC7R849VM9LDTXSID2045026Bis(trifluoromethane sulfonimide)Methanesulfonamide, 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-N,N-Bis(trifluoromethanesulfonyl)imideMethanesulfonamide, 1,1,1-trifluoro-N-((trifluoromethyl)sulfonyl)-

데이터베이스 식별자

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 97.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 11
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 374

실험 및 물리화학적 성질

Chemical Classes · 2건

Ionic Liquids -> Fluorinated Ionic Liquids

Ionic Liquids

PFAS · 2건

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

PFAS

Collision Cross Section129.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8044468]

물리화학적 성질

녹는점: 52 · 52-56 °C
끓는 점: 90 · 90-91 °C(lit.)
밀도: 1.36 · 1.36
저장 조건: 2 · 2-8°C
용해도: 800 g/l · 800g/l 격렬한 반응의 위험이 있습니다.
물리적 상태: 크리스탈
산도 계수 (pKa): -10.42 · -10.42±0.40(Predicted)
색상: 무색~갈색
수소이온지수(pH): 0.8 · 0.8 (100g/l, H2O, 20℃)Risk of violent reaction.
BRN: 4754101 · 4754101
안정성: 안정적인. 강한 산화제와 호환되지 않습니다. 물과 격렬하게 반응함.
InChI

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311 (100%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

P260, P262, P264, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 3 (100%)

독성 정보

RAIS Toxicity Values · 2건

0.0003

ORD Current

USGS Health-Based Screening Levels for Evaluating Water-Quality · 5건

1,1,1-Trifluoro-N-(trifluoromethanesulfonyl)methanesulfonamide (TFSI)

PFAS

Desalted amide of HQ-115. The HBSL is derived from the Noncancer RfD of HQ-115, after adjustment for their relative molecular weights.

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6건

2.30e+01

3.50e+02

5.90e+00

1.00e+00

1.90e-03

3.00e-04

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6건

7.00e+01

화학 및 산업

용도 및 제조

General Manufacturing InformationMethanesulfonamide, 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-: ACTIVE

응용 분야 · 2건

용도Trifluoromethanesulfonimide is a strong acid, used in the preparation of highly efficient Lewis acid catalysts.

일반 설명Bis(trifluoromethane)sulfonimide (TFSI, Tf2N) is utilized as anion species to form 1-ethyl-3-methylimidazolium molten salts. It undergoes acid-base complexation with rod-like poly(2,5-pyridine) to afford highly-ordered lamellar self-assemblies in the hydrated films.