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1,3-Difluoro-2-Iodobenzene
CAS: 13697-89-7 | C6H3F2I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13697-89-7
Molecular Formula:
C6H3F2I
Molecular Mass:
239.99 g/mol
Names and Synonyms:
1,3-Difluoro-2-Iodobenzene
Benzene, 1,3-difluoro-2-iodo-
1,3-Difluoro-2-iodobenzene
2,6-Difluoroiodobenzene
1-Iodo-2,6-difluorobenzene
Identifiers:
SMILES:
Fc1cccc(F)c1I
InChI:
InChI=1S/C6H3F2I/c7-4-2-1-3-5(8)6(4)9/h1-3H
Key Properties
Boiling Point
55-56 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
24.5-26.5 °C
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 | 239.99 g/mol | CAS Common Chemistry |
| 239.924754536 g/mol | RDKit | |
| Boiling Point | 55-56 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(F)=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F2I/c7-4-2-1-3-5(8)6(4)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VQMXWPLTZBKNEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24.5-26.5 °C | CAS Common Chemistry |
| Name | 1,3-Difluoro-2-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.569400000000001 | RDKit |
| Molar Refractivity | 39.075 | RDKit |
