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Molecule
1-Chloro-2-Fluoro-4-Iodobenzene
CAS: 202982-67-0 · C6H3ClFI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202982-67-0
- Molecular Formula
- C6H3ClFI
- Molecular Mass
- 256.45 g/mol
Identifiers
CAS Registry Number
202982-67-0
SMILES
Fc1cc(I)ccc1Cl
InChI Key
VNMRRTIDEYNZOV-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClFI/c7-5-2-1-4(9)3-6(5)8/h1-3H
Names and Synonyms
- 1-Chloro-2-Fluoro-4-Iodobenzene Synonym
- Benzene, 1-chloro-2-fluoro-4-iodo- Synonym
- 1-Chloro-2-fluoro-4-iodobenzene Synonym
- 2-Fluoro-4-iodochlorobenzene Synonym
- 4-Chloro-3-fluoroiodobenzene 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(I)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClFI/c7-5-2-1-4(9)3-6(5)8/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VNMRRTIDEYNZOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2-fluoro-4-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 |
| 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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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
