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2-Chloro-4-Fluoro-1-Iodobenzene
CAS: 101335-11-9 | C6H3ClFI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101335-11-9
Molecular Formula:
C6H3ClFI
Molecular Mass:
256.45 g/mol
Names and Synonyms:
2-Chloro-4-Fluoro-1-Iodobenzene
Benzene, 2-chloro-4-fluoro-1-iodo-
2-Chloro-4-fluoro-1-iodobenzene
2-Chloro-4-fluoroiodobenzene
4-Fluoro-2-chloroiodobenzene
Identifiers:
SMILES:
Fc1ccc(I)c(Cl)c1
InChI:
InChI=1S/C6H3ClFI/c7-5-3-4(8)1-2-6(5)9/h1-3H
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 | 256.45 g/mol | CAS Common Chemistry |
| 256.445 g/mol | RDKit | |
| 255.895203996 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(I)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClFI/c7-5-3-4(8)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=POTCKVPDYXEGSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-fluoro-1-iodobenzene | 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 | 3.083700000000001 | RDKit |
| Molar Refractivity | 44.12700000000001 | RDKit |
