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Molecule
B-(2-Fluoro-4-Iodophenyl)Boronic Acid
CAS: 374790-98-4 · C6H5BFIO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 374790-98-4
- Molecular Formula
- C6H5BFIO2
- Molecular Mass
- 265.82 g/mol
Identifiers
CAS Registry Number
374790-98-4
SMILES
OB(O)c1ccc(I)cc1F
InChI Key
WLIKCRRAILNHLS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BFIO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,10-11H
Names and Synonyms
- B-(2-Fluoro-4-Iodophenyl)Boronic Acid Common Name
- Boronic acid, B-(2-fluoro-4-iodophenyl)- Synonym
- Boronic acid, (2-fluoro-4-iodophenyl)- Synonym
- B-(2-Fluoro-4-iodophenyl)boronic acid Synonym
- (2-Fluoro-4-iodophenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.82 g/mol | CAS Common Chemistry |
| 265.818 g/mol | RDKit | |
| 265.94113602000004 g/mol | RDKit | |
| Canonical SMILES | FC1=CC(I)=CC=C1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BFIO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=WLIKCRRAILNHLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(2-Fluoro-4-iodophenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.11009999999999986 | RDKit |
| 0.1101 | RDKit | |
| Molar Refractivity | 48.942600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.816 g/mol | chempirical lib |
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 = 265.82 g/mol. Edit any field — others recompute live.
