3,3-Dimethyl-1-(trifluoromethyl)-1,2-benziodoxole CAS 887144-94-7

Iden­ti­fi­ca­tion

CAS Num­ber

887144-97-0

Name

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

Syn­onyms

1,3-Dihydro-3,3-dimethyl-1-(trifluoromethyl)-1,2-benziodoxole Togni’s Reagent Trifluoromethyl-1,3-dihydro-3,3-dimethyl-1,2-benziodoxole 1-Trifluoromethyl-3,3-dimethyl-1,2-benziodoxole

Mol­e­c­u­lar Structure

SMILES

CC1(c2ccccc2I(O1)C(F)(F)F)C

Std­InChI

InChI=1S/C10H10F3IO/c1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13/h3-6H,1-2H3

Std­InChIKey

HVAPLSNCVYXFDQ-UHF­F­­FAOYSA-N

MDL Num­ber

MFCD10567056

Mol­e­c­u­lar Formula

C10H10F3IO

Mol­e­c­u­lar Weight

330.08

Prop­er­ties

Appear­ance

White crys­tal

Melt­ing Point

75-79 °C

Safe­ty Data

Sym­bol

GHS07

Sig­nal Word

Warn­ing

Haz­ard Statements

H315-H319-H335

Pre­cau­tion­ary Statements

P261-P305 + P351 + P338

Haz­ard Codes (Europe)

Xi

Risk State­ments (Europe)

36/37/38

Safe­ty State­ments (Europe)

26-36/37

WGK Ger­many

3 

Spec­i­fi­ca­tions and Oth­er Infor­ma­tion of Our Togni’s Reagent CAS 887144-97-0

Iden­ti­fi­ca­tion Methods

HNMR, FNMR, HPLC

Assay

98% min

Pro­duc­tiv­i­ty

20kg/​month

Appli­ca­tion

• Selec­tive tri­flu­o­romethy­la­tion of 1,3-disubstituted arenes through irid­i­um-cat­­a­lyzed arene bory­la­tion and cop­per-cat­­a­lyzed trifluoromethylation1 • Cop­per-cat­­a­lyzed tri­flu­o­romethy­la­tion of aryl- and alkenyl­boron­ic acids with elec­trophilic tri­flu­o­romethy­lat­ing reagent2 • Pd-cat­­a­lyzed elec­trophilic ortho-tri­flu­o­romethy­la­­tion of arenes using tri­flu­o­roacetic acid as a promotor3 Used in the Prepa­ra­tion of • Tri­flu­o­romethylim­i­doylethyl sub­sti­tut­ed het­e­ro­cy­cles via bis(trifluoromethylsulfonyl)amine-catalyzed Rot­ter type reac­tion of het­e­ro­cy­cles with nitriles in pres­ence of trifluoromethylbenziodoxole4 • Stere­os­e­lec­tive syn­the­sis of α-tri­flu­o­romethyl alde­hy­des via trimethyl­ben­zylim­i­da­zo­lidi­none and cop­per-cat­­a­lyzed enan­tios­e­lec­tive α-tri­flu­o­romethy­la­­tion of alde­hy­des with iodo­nium salts5

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