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α,α,α',α'-(Tetramethyl-[d12])-5-bromomethyl-1,3-benzenediacetonitrile

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General Information
Catalog: BLP-007707
CAS: 1185016-59-4
Molecular Formula: C15H5D12BrN2
Molecular Weight: 317.29

Chemical Structure

Description	α,α,α',α'-(Tetramethyl-[d12])-5-bromomethyl-1,3-benzenediacetonitrile is a labelled impurity of Anastrozole.
Synonyms	5-(Bromomethyl)-α1,α1,α3,α3-tetra(methyl-d3)-1,3-benzenediacetonitrile; 3,5-Bis(1-cyano-1-methylethyl)benzyl-d12 Bromide; 3,5-Bis(2-cyanoprop-2-yl)benzyl-d12 Bromide; 2,2'-(5-Bromomethyl)-1,3-phenylene)-bis(methylpropionitrile)-d12
IUPAC Name	2-[3-(bromomethyl)-5-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)phenyl]-3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile
Related CAS	120511-84-4 (unlabelled)
Canonical SMILES	CC(C)(C#N)C1=CC(=CC(=C1)CBr)C(C)(C)C#N
InChI	InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3/i1D3,2D3,3D3,4D3
InChI Key	IHXHGCDOJLOZML-MGKWXGLJSA-N
Melting Point	95-101°C
Solubility	Soluble in Chloroform, Ethyl Acetate, Methanol
Appearance	White to Off-white Solid
Storage	Store at -20°C