(4-Nitrophenyl)methyl thiocyanate

C8H6N2O2SCAS 13287-49-5194.21 g/mol

Open in Covalent MOL file
NSN+OO−
NitrileNitroSulfide

Properties

Molecular formula
C8H6N2O2S
Molar mass
194.21 g/mol
Exact mass
194.0150 Da
Melting point
85–86 °C
logP
2.31Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number
13287-49-5
SMILES
N#CSCc1ccc([N+](=O)[O-])cc1
InChIKey
NUMYTLIHYKESKM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

Weigh it out

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

Names and synonyms

7 names
  • Thiocyanic acid, (4-nitrophenyl)methyl ester
  • Thiocyanic acid, p-nitrobenzyl ester
  • Toluene, p-nitro-α-thiocyanato-
  • 4-Nitrobenzyl thiocyanate
  • p-Nitrobenzyl thiocyanate
  • NSC 56364
  • 1-Nitro-4-(thiocyanatomethyl)benzene

Work with (4-Nitrophenyl)methyl 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-Nitrophenylacetonitrile555-21-558 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-156 % similar Tropeolin3012-37-152 % similar 4-Nitrobenzyl bromide100-11-850 % similar 1-Ethyl-4-nitrobenzene100-12-950 % similar 4-Nitrobenzyl chloride100-14-150 % similar 1,4-Dinitrobenzene100-25-450 % similar 4-Nitrobenzyl fluoride500-11-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-4-nitrophenyl isothiocyanate135805-96-8 Methyl 2,1,3-benzothiadiazole-5-carboxylate175204-21-4 4-Methyl-2-nitrophenyl isothiocyanate17614-74-3 2-Mercapto-5-benzimidazolecarboxylic acid58089-25-1 2-Amino-6-benzothiazolecarboxylic acid93-85-6

Elsewhere

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