CAS
1451393-51-3 Purity
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1451393-51-3 Purity
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The molecular formula is C9H7BF6O2.
The molecular weight is 271.95 g/mol.
The IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methylboronic acid.
The InChI is InChI=1S/C9H7BF6O2/c11-8(12,13)6-1-5(4-10(17)18)2-7(3-6)9(14,15)16/h1-3,17-18H,4H2.
The InChIKey is REMKPLMTAFTLPK-UHFFFAOYSA-N.
The canonical SMILES is B(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)(O)O.
The CAS number is 1451393-52-4.
The hydrogen bond donor count is 2.
The hydrogen bond acceptor count is 8.
Yes, it is a canonicalized compound.