Back to Search
Molecule
1-Fluoro-2-Iodobenzene
CAS: 348-52-7 · C6H4FI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 348-52-7
- Molecular Formula
- C6H4FI
- Molecular Mass
- 222.00 g/mol
Identifiers
CAS Registry Number
348-52-7
SMILES
Fc1ccccc1I
InChI Key
TYHUGKGZNOULKD-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FI/c7-5-3-1-2-4-6(5)8/h1-4H
Names and Synonyms
- 1-Fluoro-2-Iodobenzene Synonym
- Benzene, 1-fluoro-2-iodo- Synonym
- 1-Fluoro-2-iodobenzene Synonym
- o-Fluoroiodobenzene Synonym
- o-Iodofluorobenzene Synonym
- o-Fluorophenyl iodide Synonym
- 2-Fluoroiodobenzene Synonym
- 1-Iodo-2-fluorobenzene Synonym
- 2-Iodofluorobenzene Synonym
- 2-Fluorophenyl iodide Synonym
- NSC 51766 Synonym
- 1-Fluoro-2-iodo-5-trifluoromethylbenzene Synonym
- 2-Iodo-1-fluorobenzene Synonym
- 2-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 | 1.92 g/cm³ | CAS Common Chemistry |
| 1.9206 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 188.6 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FI/c7-5-3-1-2-4-6(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=TYHUGKGZNOULKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.5 °C | CAS Common Chemistry |
| Name | 1-Fluoro-2-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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 222.00 g/mol; density = 1.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4FI.
