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

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Namen und Bezeichner

Bevorzugter Name: Bis(trifluoromethane)sulfonimide
IUPAC: 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
Englischer Name: Trifluoromethanesulfonimide
Summenformel: C2HF6NO4S2
Molmasse: 281.15

Namen und Synonyme

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

Weitere Namen anzeigen

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)-

Datenbank-Bezeichner

CAS: 82113-65-3
PubChem CID: 157857
DTXSID: DTXSID2045026
ChEMBL: CHEMBL1237184
UNII: C7R849VM9L
EC Number: 435-300-4、629-642-5、939-822-8
Nikkaji: J722.996H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 97,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 11
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 374

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Ionic Liquids -> Fluorinated Ionic Liquids

Ionic Liquids

PFAS · 2 Einträge

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]

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-56 °C
Siedepunkt: 90 · 90-91 °C(lit.)
Dichte: 1.36 · 1.36
storage temp.: 2 · 2-8°C
Löslichkeit: 800 g/l · 800g/l Risk of violent reaction.
Aggregatzustand: Crystals
pka: -10.42 · -10.42±0.40(Predicted)
Farbe: Colorless to brownish
PH: 0.8 · 0.8 (100g/l, H2O, 20℃)Risk of violent reaction.
BRN: 4754101 · 4754101
Stabilität: Stable. Incompatible with strong oxidizing agents. Reacts violently with water.
InChI: 1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H
InChIKey: ZXMGHDIOOHOAAE-UHFFFAOYSA-N
SMILES: FC(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
LogP: -0.771 at · -0.771 at 25.5℃ and pH6.7
CAS Datenbank: 82113 · 82113-65-3(CAS DataBase Reference)
EPA chemische Informationen: 1 · Methanesulfonamide, 1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]- (82113-65-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Toxikologische Informationen

RAIS Toxicity Values · 2 Einträge

0.0003

ORD Current

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

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

PFAS

2

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 · 6 Einträge

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 · 6 Einträge

7.00e+01

1.10e+03

1.80e+01

1.00e+00

3.00e-04

Volatile

Sicherheitsdaten

F: 3-10-21
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29350090
risk_code: 34-40-14-67-37
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45-8
hazard_class: 8
packing_group: I
Speicherklasse: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1