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Substance Name: Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester
RN: 102585-63-7
InChIKey: CHFGMZYYHGFBSB-UHFFFAOYSA-N

Molecular Formula

  • C18-H19-N-O5-S

Molecular Weight

  • 361.416
 
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Names and Synonyms

Synonyms

  • Ethanethioic acid, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester
  • Thioacetic acid, S-(alpha-nitromethyl-4-benzyloxy-3-methoxybenzyl) ester

Systematic Name

  • Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester

Registry Numbers

CAS Registry Number

  • 102585-63-7

System Generated Number

  • 0102585637

Structure Descriptors

InChI

1S/C18H19NO5S/c1-13(20)25-18(11-19(21)22)15-8-9-16(17(10-15)23-2)24-12-14-6-4-3-5-7-14/h3-10,18H,11-12H2,1-2H3

InChIKey

CHFGMZYYHGFBSB-UHFFFAOYSA-N

Smiles

c1([C@@H](C[N+](=O)[O-])SC(C)=O)cc(c(OCc2ccccc2)cc1)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08144,