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Molecule
1-Fluoro-3-Iodo-2-Methylbenzene
CAS: 443-85-6 · C7H6FI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 443-85-6
- Molecular Formula
- C7H6FI
- Molecular Mass
- 236.03 g/mol
Identifiers
CAS Registry Number
443-85-6
SMILES
Cc1c(F)cccc1I
InChI Key
MSPXWJMFEVAKHQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FI/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
Names and Synonyms
- 1-Fluoro-3-Iodo-2-Methylbenzene Systematic Name
- Benzene, 1-fluoro-3-iodo-2-methyl- Synonym
- Toluene, 2-fluoro-6-iodo- Synonym
- 1-Fluoro-3-iodo-2-methylbenzene Synonym
- 2-Fluoro-6-iodotoluene Synonym
- 3-Fluoro-2-methyliodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.03 g/mol | CAS Common Chemistry |
| 236.027 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(I)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FI/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MSPXWJMFEVAKHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-3-iodo-2-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 | 43.85400000000001 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 |
| Boiling Point | 114-116 °C @ 8 Torr | CAS Common Chemistry |
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.
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MW = 236.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6FI.
