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Molecule
1-(5-Fluoro-2-Iodophenyl)Ethanone
CAS: 914225-70-0 · C8H6FIO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 914225-70-0
- Molecular Formula
- C8H6FIO
- Molecular Mass
- 264.04 g/mol
Identifiers
CAS Registry Number
914225-70-0
SMILES
CC(=O)c1cc(F)ccc1I
InChI Key
NRLSRIONJVBZDT-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FIO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
Names and Synonyms
- 1-(5-Fluoro-2-Iodophenyl)Ethanone Synonym
- Ethanone, 1-(5-fluoro-2-iodophenyl)- Synonym
- 1-(5-Fluoro-2-iodophenyl)ethanone Synonym
- 1-(5-Fluoro-2-iodophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.04 g/mol | CAS Common Chemistry |
| 264.037 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(F)=CC=C1I)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FIO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRLSRIONJVBZDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(5-Fluoro-2-iodophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.632900000000001 | RDKit |
| 2.6329 | RDKit | |
| 2.67 | chempirical lib | |
| Molar Refractivity | 49.12150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 263.94474103199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 264.04 g/mol. Edit any field — others recompute live.
