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Molecule
1-Fluoro-4-Iodobenzene
CAS: 352-34-1 · C6H4FI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 352-34-1
- Molecular Formula
- C6H4FI
- Molecular Mass
- 222.00 g/mol
Identifiers
CAS Registry Number
352-34-1
SMILES
Fc1ccc(I)cc1
InChI Key
KGNQDBQYEBMPFZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H
Names and Synonyms
- 1-Fluoro-4-Iodobenzene Synonym
- Benzene, 1-fluoro-4-iodo- Synonym
- 1-Fluoro-4-iodobenzene Synonym
- p-Fluoroiodobenzene Synonym
- p-Iodofluorobenzene Synonym
- 4-Iodofluorobenzene Synonym
- 4-Fluoroiodobenzene Synonym
- p-Fluorophenyl iodide Synonym
- 4-Fluorophenyl iodide Synonym
- 4-Fluoro-1-iodobenzene Synonym
- NSC 10280 Synonym
- NSC 4662 Synonym
- 1-Iodo-4-fluorobenzene Synonym
- 4-Iodo-1-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.00 g/mol | CAS Common Chemistry |
| 222.0 g/mol | RDKit | |
| Density | 1.90 g/cm³ | CAS Common Chemistry |
| 1.9001 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=KGNQDBQYEBMPFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27 °C | CAS Common Chemistry |
| Name | 1-Fluoro-4-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.430300000000001 | RDKit |
| 2.4303 | RDKit | |
| 2.49 | chempirical lib | |
| Molar Refractivity | 39.11700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.934176348 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 222.00 g/mol; density = 1.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4FI.
