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Substance Name: Benzyl thiocyanate
RN: 3012-37-1
UNII: YX8TAO9O90
InChIKey: ABNDFSOIUFLJAH-UHFFFAOYSA-N

Note

  • Increases activities of anhydrotetracycline oxygenase.

Molecular Formula

  • C8-H7-N-S

Molecular Weight

  • 149.216
 
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Names and Synonyms

Name of Substance

  • Benzyl thiocyanate

Synonyms

  • 4-06-00-02680 (Beilstein Handbook Reference)
  • AI3-08887
  • alpha-Thiocyanatotoluene
  • Benzyl thiocyanate
  • Benzyl-thiocyanate
  • Benzylrhodonid
  • BRN 1859726
  • CCRIS 3085
  • EINECS 221-144-2
  • NSC 130266
  • NSC 1729
  • Solvat 14
  • Toluene, alpha-thiocyanato-
  • Tropeolin
  • UNII-YX8TAO9O90

Systematic Names

  • Benzyl thiocyanate
  • Thiocyanic acid, benzyl ester
  • Thiocyanic acid, phenylmethyl ester

Registry Numbers

CAS Registry Number

  • 3012-37-1

FDA UNII

  • YX8TAO9O90

System Generated Number

  • 0003012371

Structure Descriptors

InChI

1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey

ABNDFSOIUFLJAH-UHFFFAOYSA-N

Smiles

c1(ccccc1)CSC#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 17mg/kg (17mg/kg)   Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
mouse LD50 subcutaneous 100mg/kg (100mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Japanese Journal of Pharmacology. Vol. 3, Pg. 99, 1954.
rat LDLo intraperitoneal 40mg/kg (40mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 43 deg C   EXP
Boiling Point 232 deg C   EXP
log P (octanol-water) 1.99 (none)   EXP
Water Solubility 1530 mg/L 25 EST
Vapor Pressure 4.20E-03 mm Hg 25 EST
Henry's Law Constant 3.54E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.21E-11 cm3/molecule-sec 25 EST

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