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Acetophenone-[methyl-d3]

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General Information
Catalog: BLP-010987
CAS: 17537-31-4
Molecular Formula: C8H5D3O
Molecular Weight: 123.17

Chemical Structure

Description	Acetophenone-[methyl-d3] is an intermediate in synthesizing Ibuprofen-[13C6], a labelled Ibuprofen. It is a selective cyclooxygenase inhibitor (IC50=14.9uM).
Synonyms	Acetophenone-(methyl-d3); Acetophenone-β,β,β-d3
IUPAC Name	2,2,2-trideuterio-1-phenylethanone
Related CAS	98-86-2 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])C(=O)C1=CC=CC=C1
Canonical SMILES	CC(=O)C1=CC=CC=C1
InChI	InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i1D3
InChI Key	KWOLFJPFCHCOCG-FIBGUPNXSA-N
Boiling Point	202°C (lit.)
Melting Point	19-20°C (lit.)
Purity	99% by CP; 99% atom D
Density	1.055 g/mL at 25°C
Solubility	Soluble in Chloroform
Appearance	Clear Yellow Oil
Storage	Store at -20°C