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Substance Name: Benzene, 1-fluoro-3-isothiocyanato-
RN: 404-72-8
InChIKey: HDBACITVPQEAGG-UHFFFAOYSA-N

Molecular Formula

  • C7-H4-F-N-S

Molecular Weight

  • 153.18
 
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Names and Synonyms

Synonyms

  • 3-12-00-01276 (Beilstein Handbook Reference)
  • 3-Fluorophenyl isothiocyanate
  • BRN 2081172
  • EINECS 206-967-7
  • Isothiocyanic acid, m-fluorophenyl ester
  • m-Fluorophenyl isothiocyanate
  • NSC 78432

Systematic Names

  • 3-Fluorophenyl isothiocyanate
  • Benzene, 1-fluoro-3-isothiocyanato-
  • Isothiocyanic acid, m-fluorophenyl ester

Registry Numbers

CAS Registry Number

  • 404-72-8

Other Registry Numbers

  • 1619287-33-0
  • 2124236-52-6

System Generated Number

  • 0000404728

Structure Descriptors

InChI

1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChIKey

HDBACITVPQEAGG-UHFFFAOYSA-N

Smiles

c1(cc(ccc1)F)N=C=S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00949,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 227 deg C   EXP
log P (octanol-water) 3.530 (none)   EST
Atmospheric OH Rate Constant 1.54E-12 cm3/molecule-sec 25 EST

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