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Substance Name: Isothiocyanic acid, 4-tolyl ester
RN: 622-59-3
InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C8-H7-N-S

Molecular Weight

  • 149.216
 
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Names and Synonyms

Synonyms

  • 4-12-00-01938 (Beilstein Handbook Reference)
  • 4-Tolylisothiocyanate
  • BRN 0386032
  • EINECS 210-745-5
  • Isothiocyanic acid, p-tolyl ester

Systematic Names

  • Isothiocyanic acid, 4-tolyl ester
  • p-Tolyl isothiocyanate

Registry Numbers

CAS Registry Number

  • 622-59-3

System Generated Number

  • 0000622593

Structure Descriptors

InChI

1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

InChIKey

ABQKHKWXTUVKGF-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LDLo intraperitoneal 150mg/kg (150mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 25-26 deg C   EXP
Boiling Point 237 deg C   EXP
log P (octanol-water) 3.92 (none)   EXP
Water Solubility 2.84 mg/L 25 EXP
Vapor Pressure 0.030 mm Hg 25 EST
Henry's Law Constant 8.62E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.72E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.