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557471 Sigma-Aldrich

4-Nitrothioanisole

96%

Synonym: Methyl-4-nitrophenyl sulfide

  • CAS Number 701-57-5

  • Linear Formula O2NC6H4SCH3

  • Molecular Weight 169.20

  •  MDL number MFCD00010868

  •  PubChem Substance ID 24879673

  •  NACRES NA.22

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Properties

Related Categories Building Blocks, Chemical Synthesis, Organic Building Blocks, Sulfides/Disulfides, Sulfur Compounds More...
assay   96%
mp   66-69 °C (lit.)
  68-72 °C (lit.)
SMILES string   CSc1ccc(cc1)[N+]([O-])=O
InChI   1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChI key   NEZGPRYOJVPJKL-UHFFFAOYSA-N

Description

General description

4-Nitrothioanisole in acetone-d6 solution exhibits twofold barrier to rotation about the Csp2-S bond as 16.1±1.5kJ/mol. 4-Nitrothioanisole undergoes hydrogenation in the presence of sulfided Pd/C catalysts.

Application

4-Nitrothioanisole may be used to synthesize 4-nitrothioanisole sulfoxide and methyl 4-nitrophenyl sulfoxide.

Packaging

5 g in glass bottle

Safety & Documentation

Safety Information

Personal Protective Equipment 
RIDADR 
NONH for all modes of transport
WGK Germany 
WGK 3
Flash Point(F) 
Not applicable
Flash Point(C) 
Not applicable

Documents

Certificate of Analysis (COA)

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Certificate of Origin (COO)

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Meet Synthia - Retrosynthesis Sofware
Protocols & Articles
Peer-Reviewed Papers
15

References

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