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Molecule
1,2-Difluoro-4-Iodobenzene
CAS: 64248-58-4 · C6H3F2I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64248-58-4
- Molecular Formula
- C6H3F2I
- Molecular Mass
- 239.99 g/mol
Identifiers
CAS Registry Number
64248-58-4
SMILES
Fc1ccc(I)cc1F
InChI Key
KSASJELKLBIMSG-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F2I/c7-5-2-1-4(9)3-6(5)8/h1-3H
Names and Synonyms
- 1,2-Difluoro-4-Iodobenzene Systematic Name
- Benzene, 1,2-difluoro-4-iodo- Synonym
- 1,2-Difluoro-4-iodobenzene Synonym
- 3,4-Difluoroiodobenzene Synonym
- 4-Iodo-1,2-difluorobenzene Synonym
- 3,4-Difluorophenyl iodide Synonym
- 3,4-Difluoro-1-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.99 g/mol | CAS Common Chemistry |
| 239.98999999999998 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(I)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F2I/c7-5-2-1-4(9)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KSASJELKLBIMSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Difluoro-4-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 |
| 2.5694 | RDKit | |
| 2.77 | chempirical lib | |
| Molar Refractivity | 39.075 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.924754536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 239.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3F2I.
