chempirical

4-Nitrophenyl isothiocyanate

C7H4N2O2SCAS 2131-61-5180.18 g/mol

Open in Covalent MOL file
ON+O−NS
IsothiocyanateNitro

Properties

Molecular formula
C7H4N2O2S
Molar mass
180.18 g/mol
Exact mass
179.9993 Da
Melting point
110–112 °C
Boiling point
137–138 °C
logP
2.33Crippen estimate
Polar surface area
55.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
2131-61-5
SMILES
O=[N+]([O-])c1ccc(N=C=S)cc1
InChIKey
NXHSSIGRWJENBH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H

Weigh it out

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

Names and synonyms

4 names
  • Benzene, 1-isothiocyanato-4-nitro-
  • Isothiocyanic acid, p-nitrophenyl ester
  • 1-Isothiocyanato-4-nitrobenzene
  • p-Nitrophenyl isothiocyanate

Work with 4-Nitrophenyl isothiocyanate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nitrophenyl isocyanate100-28-766 % similar 1-Chloro-4-isothiocyanato-2-nitrobenzene127142-66-956 % similar 1,4-Dinitrobenzene100-25-456 % similar Bitoscanate4044-65-956 % similar 1-Isothiocyanato-2-methoxy-4-nitrobenzene190774-55-152 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-150 % similar 4-Amino-4′-nitroazobenzene730-40-550 % similar 4-Nitro-1,1′-biphenyl92-93-348 % similar

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

Same formula

6-Nitrobenzothiazole2942-06-5 3-Nitrophenyl isothiocyanate3529-82-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook