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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
Names and Synonyms:
1-Fluoro-2-Iodobenzene
Benzene, 1-fluoro-2-iodo-
1-Fluoro-2-iodobenzene
o-Fluoroiodobenzene
o-Iodofluorobenzene
o-Fluorophenyl iodide
2-Fluoroiodobenzene
1-Iodo-2-fluorobenzene
2-Iodofluorobenzene
2-Fluorophenyl iodide
NSC 51766
1-Fluoro-2-iodo-5-trifluoromethylbenzene
2-Iodo-1-fluorobenzene
2-Fluoro-1-iodobenzene
Identifiers:
SMILES:
Fc1ccccc1I
InChI:
InChI=1S/C6H4FI/c7-5-3-1-2-4-6(5)8/h1-4H
Key Properties
Boiling Point
188.6 °C
CAS Common Chemistry
Melting Point
-41.5 °C
CAS Common Chemistry
Density
1.92 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.00 g/mol | CAS Common Chemistry |
| 222.0 g/mol | RDKit | |
| 221.934176348 g/mol | RDKit | |
| Density | 1.92 g/cm³ | CAS Common Chemistry |
| 1.9206 g/cm3 @ Temp: 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 |
| Molar Refractivity | 39.117000000000004 | RDKit |
