chempirical

4-Nitrobenzoyl isothiocyanate

C8H4N2O3SCAS 28115-92-6208.19 g/mol

Open in Covalent MOL file
ONSN+OO−
IsothiocyanateNitro

Properties

Molecular formula
C8H4N2O3S
Molar mass
208.19 g/mol
Exact mass
207.9943 Da
logP
1.84Crippen estimate
Polar surface area
72.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
28115-92-6
SMILES
C1=CC(=CC=C1C(=O)N=C=S)[N+](=O)[O-]
InChIKey
UNYZFXQNOYBLFS-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-1-3-7(4-2-6)10(12)13/h1-4H

Weigh it out

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

Work with 4-Nitrobenzoyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Nitrophenyl isothiocyanate2131-61-557 % similar Benzoyl isothiocyanate532-55-854 % similar 4-Chlorobenzoyl isothiocyanate16794-67-554 % similar 4-Nitrobenzamide619-80-751 % similar P-Nitroacetophenone100-19-650 % similar 4-Nitrobenzoyl chloride122-04-350 % similar Bis(4-nitrophenyl)peroxyanhydride1712-84-150 % similar 4-Nitrobenzoic acid62-23-750 % similar

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

Elsewhere

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