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Molecule
2-Fluoro-4-Iodo-1-Methylbenzene
CAS: 39998-81-7 · C7H6FI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39998-81-7
- Molecular Formula
- C7H6FI
- Molecular Mass
- 236.03 g/mol
Identifiers
CAS Registry Number
39998-81-7
SMILES
Cc1ccc(I)cc1F
InChI Key
QZLWTFTXGKKCHZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
Names and Synonyms
- 2-Fluoro-4-Iodo-1-Methylbenzene Synonym
- Benzene, 2-fluoro-4-iodo-1-methyl- Synonym
- 2-Fluoro-4-iodo-1-methylbenzene Synonym
- 2-Fluoro-4-iodotoluene Synonym
- 4-Iodo-2-fluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.03 g/mol | CAS Common Chemistry |
| 236.02700000000002 g/mol | RDKit | |
| 236.027 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(I)=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZLWTFTXGKKCHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-4-iodo-1-methylbenzene | 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 | 2.7387200000000007 | RDKit |
| 2.7387 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 43.854000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 235.949826412 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 236.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6FI.
