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Molecule
1,3-Difluoro-2-Iodobenzene
CAS: 13697-89-7 · C6H3F2I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13697-89-7
- Molecular Formula
- C6H3F2I
- Molecular Mass
- 239.99 g/mol
Identifiers
CAS Registry Number
13697-89-7
SMILES
Fc1cccc(F)c1I
InChI Key
VQMXWPLTZBKNEH-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F2I/c7-4-2-1-3-5(8)6(4)9/h1-3H
Names and Synonyms
- 1,3-Difluoro-2-Iodobenzene Systematic Name
- Benzene, 1,3-difluoro-2-iodo- Synonym
- 1,3-Difluoro-2-iodobenzene Synonym
- 2,6-Difluoroiodobenzene Synonym
- 1-Iodo-2,6-difluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.99 g/mol | 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 |
| 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 |
| Boiling Point | 55-56 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
