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Molecule
2-Fluoro-5-Iodobenzaldehyde
CAS: 146137-76-0 · C7H4FIO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 146137-76-0
- Molecular Formula
- C7H4FIO
- Molecular Mass
- 250.01 g/mol
Identifiers
CAS Registry Number
146137-76-0
SMILES
O=Cc1cc(I)ccc1F
InChI Key
BIRCCQCPGMMGPJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FIO/c8-7-2-1-6(9)3-5(7)4-10/h1-4H
Names and Synonyms
- 2-Fluoro-5-Iodobenzaldehyde Synonym
- Benzaldehyde, 2-fluoro-5-iodo- Synonym
- 2-Fluoro-5-iodobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.01 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC(I)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FIO/c8-7-2-1-6(9)3-5(7)4-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BIRCCQCPGMMGPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-5-iodobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.2428 | RDKit |
| 2.28 | chempirical lib | |
| Molar Refractivity | 44.5045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.929090968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 250.01 g/mol. Edit any field — others recompute live.
