Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Benzene, 1-(isothiocyanatomethyl)-4-methyl- (9CI)
RN: 3694-46-0
InChIKey: OAXIUBJXQISJEV-UHFFFAOYSA-N

Molecular Formula

  • C9-H9-N-S

Molecular Weight

  • 163.243
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonyms

  • 4-12-00-02578 (Beilstein Handbook Reference)
  • 4-Methylbenzyl isothiocyanate
  • BRN 2082478
  • Isothiocyanic acid, p-methylbenzyl ester
  • NSC 221231
  • p-Methylbenzyl isothiocyanate

Systematic Names

  • Benzene, 1-(isothiocyanatomethyl)-4-methyl- (9CI)
  • Isothiocyanic acid, p-methylbenzyl ester

Registry Numbers

CAS Registry Number

  • 3694-46-0

System Generated Number

  • 0003694460

Structure Descriptors

InChI

1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3

InChIKey

OAXIUBJXQISJEV-UHFFFAOYSA-N

Smiles

c1(ccc(C)cc1)CN=C=S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02695,