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Substance Name: 1-Naphthylisothiocyanate
RN: 551-06-4
UNII: HG44814A3V
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N

Note

  • A tool for the study of liver damage which causes bile stasis and hyperbilirubinemia acutely and bile duct hyperplasia and biliary cirrhosis chronically, with changes in hepatocyte function. It may cause skin and kidney damage.

Molecular Formula

  • C11-H7-N-S

Molecular Weight

  • 185.2493
 

Classification Codes

  • Agricultural Chemical
  • Drug / Therapeutic Agent
  • Insecticide
  • Mutation Data
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Names and Synonyms

Name of Substance

  • 1-Naphthylisothiocyanate

MeSH Heading

  • 1-Naphthylisothiocyanate

Synonyms

  • 1-Isothiocyanate-naphthalene
  • 1-Isothiocyanatonaphthalene
  • 1-Naftylisothiokyanat
  • 1-Naftylisothiokyanat [Czech]
  • 1-Naphthyl isothiocyanate
  • 1-Naphthylisothiocyanate
  • 4-12-00-03094 (Beilstein Handbook Reference)
  • AI3-28260
  • alpha-Naphthyl isothiocyanate
  • alpha-Naphthysothiocyanate
  • ANI
  • ANIT
  • BRN 0637868
  • CCRIS 4678
  • EINECS 208-990-8
  • Kesscocide
  • Naphthalene, isothiocyanato-
  • NSC 89741
  • UNII-HG44814A3V

Systematic Names

  • 1-Naphthyl isothiocyanate
  • alpha-Naphthyl isothiocyanate
  • Isothiocyanic acid, 1-naphthyl ester
  • Naphthalene, 1-isothiocyanato-

Registry Numbers

CAS Registry Number

  • 551-06-4

FDA UNII

  • HG44814A3V

Other Registry Number

  • 2124236-76-4

System Generated Number

  • 0000551064

Structure Descriptors

InChI

1S/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H

InChIKey

JBDOSUUXMYMWQH-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)cccc2N=C=S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 152mg/kg (152mg/kg)   JNCI, Journal of the National Cancer Institute. Vol. 62, Pg. 911, 1979.
mouse LD50 oral 105mg/kg (105mg/kg)   Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 17, Pg. 307, 1986.
rat LD50 oral 200mg/kg (200mg/kg) LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL"

LIVER: OTHER CHANGES
Journal of Pathology and Bacteriology. Vol. 76, Pg. 175, 1958.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 58 deg C   EXP
log P (octanol-water) 4.34 (none)   EXP
Water Solubility 4.63 mg/L 25 EXP
Vapor Pressure 1.32E-04 mm Hg 25 EST
Henry's Law Constant 7.62E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.37E-11 cm3/molecule-sec 25 EST

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