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1-Chloro-4-Fluoro-2-Iodobenzene
CAS: 202982-68-1 | C6H3ClFI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
202982-68-1
Molecular Formula:
C6H3ClFI
Molecular Mass:
256.45 g/mol
Names and Synonyms:
1-Chloro-4-Fluoro-2-Iodobenzene
Benzene, 1-chloro-4-fluoro-2-iodo-
1-Chloro-4-fluoro-2-iodobenzene
Identifiers:
SMILES:
Fc1ccc(Cl)c(I)c1
InChI:
InChI=1S/C6H3ClFI/c7-5-2-1-4(8)3-6(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(Cl)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClFI/c7-5-2-1-4(8)3-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RAHHKUWCBDUSPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-fluoro-2-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 | 3.0837000000000003 | RDKit |
| Molar Refractivity | 44.127 | RDKit |
