p-Nitrophenyl sulfide

C12H8N2O4SCAS 1223-31-0276.27 g/mol

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NitroSulfide

Properties

Molecular formula
C12H8N2O4S
Molar mass
276.27 g/mol
Exact mass
276.0205 Da
Melting point
152–154 °C
logP
3.65Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
4

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, P501

Identifiers

CAS number
1223-31-0
SMILES
O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey
ZZTJMQPRKBNGNX-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H

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Names and synonyms

13 names · show all
  • 1,1′-Thiobis[4-nitrobenzene]
  • Benzene, 1,1′-thiobis[4-nitro-
  • Sulfide, bis(p-nitrophenyl)
  • 4,4′-Dinitrodiphenyl sulfide
  • Bis(4-nitrophenyl) sulfide
  • Bis(p-nitrophenyl) sulfide
  • p,p′-Dinitrodiphenyl sulfide
  • 4-Nitrophenyl sulfide
  • 1,1′-Thiobis(4-nitrobenzene)
  • NSC 11350
  • NSC 629272
  • 1-Nitro-4-(4-nitrophenyl)sulfanylbenzene
  • 1-Nitro-4-[(4-nitrophenyl)sulfanyl]benzene

Reactions

Work with p-Nitrophenyl sulfide

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 phenyl sulfide952-97-684 % similar 4-[(4-Nitrophenyl)thio]benzenamine101-59-778 % similar 4-Chloro-4'-nitrodiphenyl sulfide21969-11-978 % similar Bis(4-nitrophenyl) disulfide100-32-375 % similar 1,4-Dinitrobenzene100-25-471 % similar 4-Nitrothioanisole701-57-567 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-163 % similar 4-(Trifluoromethylthio)nitrobenzene403-66-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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