Molecular properties
- Formula
- C6H5I
- Molar mass
- 204.01 g·mol−1
- Exact mass
- 203.9436 Da
- 4
- 0
- 0
- 0.00 Ų
- 3.2 (PubChem computed XLogP3-AA descriptor)
- CAS
- 591-50-4
- PubChem CID
- 11575
Molecule record
IODOBENZENE
C6H5I
204.01 g/mol
Interactions
- Polarity
- Often weakly polar or nonpolar unless other structural features dominate.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alkene
Aromatic ring
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 3.2 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1-Iodobenzene
- 209-719-6
- 3-iodobenzene
- 4-iodobenzene
- 51209-48-4
- 591-50-4
- 9HK5L7YBBR
- Benzene iodide
Show all 22 synonyms
- Benzene, iodo-
- C6H5I
- DTXCID9042544
- DTXSID8060452
- Iodinebenzol
- Iodo benzene
- Iodo-benzene
- Iodobenzene, 98%
- Iodobenzene--d2
- MFCD00001029
- NSC-9244
- PHENYLIODIDE
- Phenyl iodide
- RefChem:148515
Structure identifiers
- Canonical SMILES
- C1=CC=C(C=C1)I
- Isomeric SMILES
- C1=CC=C(C=C1)I
- InChI
- InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
- InChIKey
- SNHMUERNLJLMHN-UHFFFAOYSA-N
- PubChem CID
- 11575
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for IODOBENZENE; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for IODOBENZENE; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.