TRANS-2-(4-(TRIFLUOROMETHYL)PHENYL)-
Product Information
Molecular Formula
C9H8BF3O2
Molecular Weight
215.965
Description
Reactant for:Microwave-assisted Suzuki-Miyaura cross-couplingCobalt-catalyzed coupling reactionsPreparation of vinylic MIDA boronatesSynthesis of C2-aryl pyrrolobenzodiazepine antitumor agentsSuzuki-Miyaura cross-coupling reaction
Synonyms
TRANS-2-(4-(TRIFLUOROMETHYL)PHENYL)-
IUPAC Name
[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]boronic acid
SMILES
B(C=CC1=CC=C(C=C1)C(F)(F)F)(O)O
InChI
InChI=1S/C9H8BF3O2/c11-9(12,13)8-3-1-7(2-4-8)5-6-10(14)15/h1-6,14-15H/b6-5+
InChI Key
BBNQFBHQOPZKTI-AATRIKPKSA-N
Melting Point
204-210 °C (lit.)
Flash Point
Not applicable
Purity
95%
Appearance
White to off-white powder
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
216.0569441 g/mol
Monoisotopic Mass
216.0569441 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
220
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
