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Molecule
1-Fluoro-3-Iodobenzene
CAS: 1121-86-4 · C6H4FI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1121-86-4
- Molecular Formula
- C6H4FI
- Molecular Mass
- 222.00 g/mol
Identifiers
CAS Registry Number
1121-86-4
SMILES
Fc1cccc(I)c1
InChI Key
VSKSBSORLCDRHS-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H
Names and Synonyms
- 1-Fluoro-3-Iodobenzene Synonym
- Benzene, 1-fluoro-3-iodo- Synonym
- 1-Fluoro-3-iodobenzene Synonym
- m-Fluoroiodobenzene Synonym
- m-Iodofluorobenzene Synonym
- 3-Iodofluorobenzene Synonym
- m-Fluorophenyl iodide Synonym
- 3-Fluorophenyl iodide Synonym
- m-Iodophenyl fluoride Synonym
- 3-Fluoroiodobenzene Synonym
- NSC 10279 Synonym
- 1-Iodo-3-fluorobenzene Synonym
- 3-Fluoro-1-iodobenzene 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 |
| 1.9033 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=CC(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VSKSBSORLCDRHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-3-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 | 39.117000000000004 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...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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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MW = 222.00 g/mol; density = 1.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4FI.
