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6-Chloro-4-[(2,2,3,3-[d4]-cyclopropylethynyl)trifluoromethylhydroxymethyl]-3H-benzoxazol-2-one

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6-Chloro-4-[(2,2,3,3-[d4]-cyclopropylethynyl)trifluoromethylhydroxymethyl]-3H-benzoxazol-2-one

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General Information
Catalog: BLP-007760
CAS: 1189694-49-2
Molecular Formula: C14H5D4ClF3NO3
Molecular Weight: 335.70

Chemical Structure

Description	6-Chloro-4-[(2,2,3,3-[d4]-cyclopropylethynyl)trifluoromethylhydroxymethyl]-3H-benzoxazol-2-one is a labelled impurity of Efavirenz, a non-nucleoside HIV-1 reverse transcriptase inhibitor.
Synonyms	(S)-6-chloro-4-(1,1,1-trifluoro-2-hydroxy-4-(2,2,3,3-tetramethylcyclopropyl)but-3-yn-2-yl)benzo[d]oxazol-2(3H)-one
IUPAC Name	6-chloro-4-[1,1,1-trifluoro-2-hydroxy-4-(2,2,3,3-tetradeuteriocyclopropyl)but-3-yn-2-yl]-3H-1,3-benzoxazol-2-one
Related CAS	1797134-99-6 (unlabelled)
Isomeric SMILES	[2H]C1(C(C1([2H])[2H])C#CC(C2=C3C(=CC(=C2)Cl)OC(=O)N3)(C(F)(F)F)O)[2H]
Canonical SMILES	C1CC1C#CC(C2=C3C(=CC(=C2)Cl)OC(=O)N3)(C(F)(F)F)O
InChI	InChI=1S/C14H9ClF3NO3/c15-8-5-9(11-10(6-8)22-12(20)19-11)13(21,14(16,17)18)4-3-7-1-2-7/h5-7,21H,1-2H2,(H,19,20)/i1D2,2D2
InChI Key	WZOBRGCVKYQWSN-LNLMKGTHSA-N
Purity	>98%
Solubility	Soluble in Chloroform, Dichloromethane, Dimethyl Sulfoxide, Ethyl Acetate, Methanol
Appearance	Light Brown Solid