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Molecule
2-Chloro-4-Fluoro-1-Iodobenzene
CAS: 101335-11-9 · C6H3ClFI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101335-11-9
- Molecular Formula
- C6H3ClFI
- Molecular Mass
- 256.45 g/mol
Identifiers
CAS Registry Number
101335-11-9
SMILES
Fc1ccc(I)c(Cl)c1
InChI Key
POTCKVPDYXEGSV-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClFI/c7-5-3-4(8)1-2-6(5)9/h1-3H
Names and Synonyms
- 2-Chloro-4-Fluoro-1-Iodobenzene Synonym
- Benzene, 2-chloro-4-fluoro-1-iodo- Synonym
- 2-Chloro-4-fluoro-1-iodobenzene Synonym
- 2-Chloro-4-fluoroiodobenzene Synonym
- 4-Fluoro-2-chloroiodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.45 g/mol | CAS Common Chemistry |
| 256.445 g/mol | RDKit | |
| 256.442 g/mol | chempirical lib | |
| 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 |
| 3.0837 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 44.12700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.895203996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 256.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClFI.
