2-Fluoro-2-methylpropyl trifluoromethanesulfonate

HCID 12165534

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Grundinformationen

CAS: 145349-17-3
Standard-SMILES: CC(C)(F)COS(=O)(=O)C(F)(F)F
InChIKey: OJFXAMILNHYNSV-UHFFFAOYSA-N
Summenformel: C5H8F4O3S
Durchschnittliche Molmasse: 224,18 g/mol
Monoisotopische Masse: 224,01302793

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-2-methylpropyl trifluoromethanesulfonate
IUPAC: (2-fluoro-2-methylpropyl) trifluoromethanesulfonate
Englischer Name: 2-Fluoro-2-Methylpropyl trifluoroMethanesulfonate
Summenformel: C5H8F4O3S
Molmasse: 224.17

Namen und Synonyme

2-fluoro-2-methylpropyl trifluoromethanesulfonate145349-17-3RefChem:472190639-758-8Methanesulfonic acid, trifluoro-, 2-fluoro-2-methylpropyl esterMFCD20483378(2-fluoro-2-methylpropyl) trifluoromethanesulfonateSCHEMBL10672862-fluoro-2-methyl-propyltriflateTrifluoromethanesulfonic acid 2-fluoro-2-methylpropyl esterVFA34917AKOS028108846

Weitere Namen anzeigen

OJFXAMILNHYNSV-UHFFFAOYSA-NMethanesulfonic acid, 1,1,1-trifluoro-, 2-fluoro-2-methylpropyl ester

AT13175SY284776DB-2280482-fluoro-2-methylpropyltrifluoromethanesulfonate2Fluoro-2-methylpropyl trifluoromethanesulfonateEN300-746684F837324(2-fluoro-2-methyl-propyl)trifluoromethanesulfonate

Datenbank-Bezeichner

CAS: 145349-17-3
PubChem CID: 12165534
EC Number: 639-758-8
Nikkaji: J1.974.012I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 51,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 260

Physikochemische Eigenschaften

Siedepunkt: 80 °C · 80 °C(Press: 55-60 Torr)
Dichte: 1.397 · 1.397±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
InChI: InChI=1S/C5H8F4O3S/c1-4(2,6)3-12-13(10,11)5(7,8)9/h3H2,1-2H3
InChIKey: OJFXAMILNHYNSV-UHFFFAOYSA-N
SMILES: C(F)(F)(F)S(OCC(F)(C)C)(=O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen

Verwenden2-Fluoro-2-methylpropyl Trifluoromethanesulfonate is a useful compound for optimization of binding motif to AZD9496 in medicinal chemistry.