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1-Fluoro-3-Iodobenzene
CAS: 1121-86-4 | C6H4FI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1121-86-4
Molecular Formula:
C6H4FI
Molecular Mass:
222.00 g/mol
Names and Synonyms:
1-Fluoro-3-Iodobenzene
Benzene, 1-fluoro-3-iodo-
1-Fluoro-3-iodobenzene
m-Fluoroiodobenzene
m-Iodofluorobenzene
3-Iodofluorobenzene
m-Fluorophenyl iodide
3-Fluorophenyl iodide
m-Iodophenyl fluoride
3-Fluoroiodobenzene
NSC 10279
1-Iodo-3-fluorobenzene
3-Fluoro-1-iodobenzene
Identifiers:
SMILES:
Fc1cccc(I)c1
InChI:
InChI=1S/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H
Key Properties
Density
1.90 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 | 1.90 g/cm³ | CAS Common Chemistry |
| 1.9033 g/cm3 @ Temp: 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 |
| Molar Refractivity | 39.117000000000004 | RDKit |
