chempirical

2,4-Dinitrophenyl thiocyanate

C7H3N3O4SCAS 1594-56-5225.18 g/mol

Open in Covalent MOL file
NSN+OO−N+OO−
NitrileNitroSulfide

Properties

Molecular formula
C7H3N3O4S
Molar mass
225.18 g/mol
Exact mass
224.9844 Da
Melting point
138–139 °C
logP
2.08Crippen estimate
Polar surface area
110.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3

Identifiers

CAS number
1594-56-5
SMILES
N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
XQDQRCRASHAZBA-UHFFFAOYSA-N
InChI
InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all
  • Thiocyanic acid, 2,4-dinitrophenyl ester
  • Benzene, 2,4-dinitro-1-thiocyanato-
  • 2317W
  • 2,4-Dinitro-1-thiocyanobenzene
  • DNRB
  • Nirit
  • Rodatox 60
  • Grzybol
  • 2,4-Dinitrothiocyanatobenzene
  • Nirit supra
  • RDNB
  • Rhodandinitrobenzol
  • NBT (pesticide)
  • NBT
  • DNTB
  • NSC 540
  • [(2,4-Dinitrophenyl)sulfanyl]formonitrile

Work with 2,4-Dinitrophenyl thiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Amino-3-nitrophenyl thiocyanate54029-45-750 % similar 2,4-Dinitrodiphenylamine961-68-249 % similar 2,4-Dinitrotoluene121-14-249 % similar 2,4-Dinitrophenol51-28-549 % similar 1-Bromo-2,4-dinitrobenzene584-48-549 % similar 1-Fluoro-2,4-dinitrobenzene70-34-849 % similar 2,4-Dinitrochlorobenzene97-00-749 % similar (4-Nitrophenyl)methyl thiocyanate13287-49-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook