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Molecule
2-Fluoro-4-Iodobenzonitrile
CAS: 137553-42-5 · C7H3FIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 137553-42-5
- Molecular Formula
- C7H3FIN
- Molecular Mass
- 247.01 g/mol
Identifiers
CAS Registry Number
137553-42-5
SMILES
N#Cc1ccc(I)cc1F
InChI Key
WHQVXHBSTRFRCE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3FIN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
Names and Synonyms
- 2-Fluoro-4-Iodobenzonitrile Synonym
- Benzonitrile, 2-fluoro-4-iodo- Synonym
- 2-Fluoro-4-iodobenzonitrile Synonym
- 3-Fluoro-4-cyano-1-iodobenzene Synonym
- 4-Cyano-3-fluoroiodobenzene Synonym
- 4-Iodo-2-fluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.01 g/mol | CAS Common Chemistry |
| 247.00999999999996 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(I)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3FIN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WHQVXHBSTRFRCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-iodobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.3019800000000004 | RDKit |
| 2.302 | RDKit | |
| Molar Refractivity | 43.832 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 246.929425316 g/mol | RDKit |
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 |
|---|
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.
External Resources
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MW = 247.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3FIN.
