3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole

HCID 16043572

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Grundinformationen

CAS: 887144-97-0
Standard-SMILES: CC1(C)OI(C(F)(F)F)c2ccccc21
InChIKey: HVAPLSNCVYXFDQ-UHFFFAOYSA-N
Summenformel: C10H10F3IO
Durchschnittliche Molmasse: 330,08 g/mol
Monoisotopische Masse: 329,9728476

Namen und Bezeichner

Bevorzugter Name: 3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole
IUPAC: 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole
Englischer Name: 1,3-Dihydro-3,3-dimethyl-1-(trifluoromethyl)-1,2-benziodoxole, Tognis Reagent
Summenformel: C10H10F3IO
Molmasse: 330.09

Namen und Synonyme

887144-97-03,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole1-Trifluoromethyl-3,3-dimethyl-1,2-benziodoxole1,2-Benziodoxole, 3,3-dimethyl-1-(trifluoromethyl)-3OK0E02MT6Togni's reagents dimethyl compound [MI]RefChem:485454TOGNI'S REAGENTS DIMETHYL COMPOUND626-754-6Togni's ReagentMFCD105670561,3-Dihydro-3,3-dimethyl-1-(trifluoromethyl)-1,2-benziodoxole

Weitere Namen anzeigen

3,3-DMethyl-1-(trifluoroMethyl)-1,2-benziodoxole3,3-Dimethyl-1-(trifluoromethyl)-1,2-benzodioxole1,2-Benziodoxole,3,3-dimethyl-1-(trifluoromethyl)-1,3-Dihydro-3,3-diMethyl-1-(trifluoroMethyl)-1,2-b3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole

Togni ReagentUNII-3OK0E02MT63,3-dimethyl-1-(trifluoromethyl)-1lambda3,2-benziodoxolecompound 1, Togni reagent ITrifluoromethyl-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole3,3-dimethyl-1-(trifluoromethyl)-1,3-dihydro-1lambda3,2-benziodoxole3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole (Togni inverted exclamation mark(R)s reagent I)3,3-Dimethyl-1-(trifluoromethyl)-2-benziodoxole;

Datenbank-Bezeichner

CAS: 887144-97-0
PubChem CID: 16043572
DTXSID: DTXSID20581402
UNII: 3OK0E02MT6
EC Number: 626-754-6
Nikkaji: J2.315.731D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4
Polarare Oberfläche (TPSA): 9,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 252

Physikochemische Eigenschaften

Schmelzpunkt: 75 · 75-79 °C
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: powder
Farbe: white to off-white
Stabilität: Moisture Sensitive
InChI: InChI=1S/C10H10F3IO/c1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13/h3-6H,1-2H3
InChIKey: HVAPLSNCVYXFDQ-UHFFFAOYSA-N
SMILES: I1(C(F)(F)F)C2=CC=CC=C2C(C)(C)O1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H228 (97.6%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.