116279-08-4 Purity
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Specification
The molecular formula of the compound is C9H5F3O.
The molecular weight of the compound is 186.13 g/mol.
The IUPAC name of the compound is 1-ethynyl-4-(trifluoromethoxy)benzene.
The InChI of the compound is InChI=1S/C9H5F3O/c1-2-7-3-5-8(6-4-7)13-9(10,11)12/h1,3-6H.
The InChIKey of the compound is RWWGGRCLMVYXPM-UHFFFAOYSA-N.
The canonical SMILES of the compound is C#CC1=CC=C(C=C1)OC(F)(F)F.
The CAS number of the compound is 160542-02-9.
The EC number of the compound is 626-654-2.
The hydrogen bond acceptor count of the compound is 4.
Yes, the compound is canonicalized.