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Molecule
1-Fluoro-2-Iodo-4-Methylbenzene
CAS: 452-82-4 · C7H6FI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452-82-4
- Molecular Formula
- C7H6FI
- Molecular Mass
- 236.03 g/mol
Identifiers
CAS Registry Number
452-82-4
SMILES
Cc1ccc(F)c(I)c1
InChI Key
XJWZEEGCMBQBNG-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FI/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
Names and Synonyms
- 1-Fluoro-2-Iodo-4-Methylbenzene Systematic Name
- Benzene, 1-fluoro-2-iodo-4-methyl- Synonym
- Toluene, 4-fluoro-3-iodo- Synonym
- 1-Fluoro-2-iodo-4-methylbenzene Synonym
- NSC 29032 Synonym
- 4-Fluoro-3-iodotoluene Synonym
- 3-Iodo-4-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=C(C=C1I)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FI/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJWZEEGCMBQBNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-2-iodo-4-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 | 2.7387200000000016 | RDKit |
| 2.7387 | RDKit | |
| 2.88 | chempirical lib | |
| Molar Refractivity | 43.85400000000001 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
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.
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.
