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1-Fluoro-3-Iodo-2-Methylbenzene
CAS: 443-85-6 | C7H6FI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
443-85-6
Molecular Formula:
C7H6FI
Molecular Mass:
236.03 g/mol
Names and Synonyms:
1-Fluoro-3-Iodo-2-Methylbenzene
Benzene, 1-fluoro-3-iodo-2-methyl-
Toluene, 2-fluoro-6-iodo-
1-Fluoro-3-iodo-2-methylbenzene
2-Fluoro-6-iodotoluene
3-Fluoro-2-methyliodobenzene
Identifiers:
SMILES:
Cc1c(F)cccc1I
InChI:
InChI=1S/C7H6FI/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
Key Properties
Boiling Point
114-116 °C @ Press: 8 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.03 g/mol | CAS Common Chemistry |
| 236.027 g/mol | RDKit | |
| 235.949826412 g/mol | RDKit | |
| Boiling Point | 114-116 °C @ Press: 8 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 43.85400000000001 | RDKit |
