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Molecule
2-Fluoro-5-Iodobenzoic Acid
CAS: 124700-41-0 · C7H4FIO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 124700-41-0
- Molecular Formula
- C7H4FIO2
- Molecular Mass
- 266.01 g/mol
Identifiers
CAS Registry Number
124700-41-0
SMILES
O=C(O)c1cc(I)ccc1F
InChI Key
QNNJHBNTHVHALE-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
Names and Synonyms
- 2-Fluoro-5-Iodobenzoic Acid Systematic Name
- Benzoic acid, 2-fluoro-5-iodo- Synonym
- 2-Fluoro-5-iodobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.01 g/mol | CAS Common Chemistry |
| 266.009 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(I)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QNNJHBNTHVHALE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C | CAS Common Chemistry |
| Name | 2-Fluoro-5-iodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.1285 | RDKit |
| 2.0 | chempirical lib | |
| Molar Refractivity | 46.0763 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.924005588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 266.01 g/mol. Edit any field — others recompute live.
