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Substance Name: Isothiocyanic acid, m-bromophenyl ester
RN: 2131-59-1
InChIKey: ZMGMGHNOACSMQN-UHFFFAOYSA-N

Molecular Formula

  • C7-H4-Br-N-S

Molecular Weight

  • 214.086
 
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Names and Synonyms

Synonyms

  • 3-12-00-01427 (Beilstein Handbook Reference)
  • 3-Bromophenyl isothiocyanate
  • Benzene, 1-bromo-3-isothiocyanato-
  • BRN 2081173
  • m-Bromophenyl isothiocyanate

Systematic Name

  • Isothiocyanic acid, m-bromophenyl ester

Registry Numbers

CAS Registry Number

  • 2131-59-1

System Generated Number

  • 0002131591

Structure Descriptors

InChI

1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChIKey

ZMGMGHNOACSMQN-UHFFFAOYSA-N

Smiles

c1(cc(ccc1)Br)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#01285,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 256 deg C   EXP
log P (octanol-water) 4.12 (none)   EXP
Water Solubility 17.6 mg/L 25 EXP
Vapor Pressure 4.11E-03 mm Hg 25 EST
Henry's Law Constant 3.11E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.73E-13 cm3/molecule-sec 25 EST

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