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Substance Name: Benzene, 1-isothiocyanato-4-nitro-
RN: 2131-61-5
InChIKey: NXHSSIGRWJENBH-UHFFFAOYSA-N

Molecular Formula

  • C7-H4-N2-O2-S

Molecular Weight

  • 180.187
 
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Names and Synonyms

Synonym

  • EINECS 218-359-9

Systematic Names

  • 4-Nitrobenzyl thiocyanate
  • Benzene, 1-isothiocyanato-4-nitro-

Registry Numbers

CAS Registry Number

  • 2131-61-5

System Generated Number

  • 0002131615

Structure Descriptors

InChI

1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H

InChIKey

NXHSSIGRWJENBH-UHFFFAOYSA-N

Smiles

O=[N+]([O-])c1ccc(N=C=S)cc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 110-112 deg C   EXP
log P (octanol-water) 3.62 (none)   EXP
Water Solubility 44.5 mg/L 25 EST
Vapor Pressure 3.45E-04 mm Hg 25 EST
Henry's Law Constant 3.08E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.87E-13 cm3/molecule-sec 25 EST

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