chempirical

1-Iodo-3-nitrobenzene

C6H4INO2CAS 645-00-1249.01 g/mol

Open in Covalent MOL file
ON+O−I
Aryl halideNitro

Properties

Molecular formula
C6H4INO2
Molar mass
249.01 g/mol
Exact mass
248.9287 Da
Melting point
38.5 °C
Boiling point
280 °C
logP
2.20Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
645-00-1
SMILES
O=[N+]([O-])c1cccc(I)c1
InChIKey
CBYAZOKPJYBCHE-UHFFFAOYSA-N
InChI
InChI=1S/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

Weigh it out

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Names and synonyms

10 names
  • Benzene, 1-iodo-3-nitro-
  • m-Iodonitrobenzene
  • 3-Iodonitrobenzene
  • m-Nitrophenyl iodide
  • 3-Iodo-1-nitrobenzene
  • 3-Nitrophenyl iodide
  • 3-Nitroiodobenzene
  • m-Nitroiodobenzene
  • NSC 3538
  • 3-Nitro-1-iodobenzene

Work with 1-Iodo-3-nitrobenzene

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

1,3-Dinitrobenzene99-65-069 % similar 3-Nitrochlorobenzene121-73-358 % similar 1-Fluoro-3-nitrobenzene402-67-558 % similar 3-Nitrobiphenyl2113-58-856 % similar Bis(3-nitrophenyl) disulfide537-91-756 % similar 3-Nitrophenol554-84-756 % similar 1-Bromo-3-nitrobenzene585-79-556 % similar 3-Nitrotoluene99-08-156 % similar

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

Same formula

1-Iodo-2-nitrobenzene609-73-4 1-Iodo-4-nitrobenzene636-98-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook