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Molecule record

3-iodobenzonitrile

C7H4IN

229.02 g/mol

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Molecular properties

Formula
C7H4IN
Molar mass
229.02 g·mol−1
Exact mass
228.9388 Da
6
PubChem CID
144341

Functional groups

Aromatic ring
Aryl halide
Nitrile

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 1-Cyano-3-iodobenzene
  • 3-Iodobenzonitrile, 98%
  • 3-iodo-benzonitrile
  • 3-iodobenzenecarbonitrile
  • 3-iodobenzenecyanide
  • 675-841-5
  • 69113-59-3
  • 8-Methyl
Show all 24 synonyms
  • A9159
  • AC-4098
  • AM20041017
  • BGARPMGQRREXLN-UHFFFAOYSA-N
  • Benzonitrile, 3-iodo-
  • CS-W010393
  • DTXCID40141668
  • DTXSID20219177
  • MFCD00079762
  • PS-7741
  • RefChem:94453
  • SCHEMBL80043
  • SCHEMBL9657767
  • SCHEMBL9659680
  • Z57899724
  • m-iodobenzonitrile

Structure identifiers

Canonical SMILES
N#Cc1cccc(I)c1
Isomeric SMILES
C1=CC(=CC(=C1)I)C#N
InChI
InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey
BGARPMGQRREXLN-UHFFFAOYSA-N
PubChem CID
144341

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 3-iodobenzonitrile; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 3-iodobenzonitrile; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record