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Molecule
B-(2-Fluoro-4-Formylphenyl)Boronic Acid
CAS: 871126-22-6 · C7H6BFO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 871126-22-6
- Molecular Formula
- C7H6BFO3
- Molecular Mass
- 167.93199999999996 g/mol
Identifiers
CAS Registry Number
871126-22-6
SMILES
O=Cc1ccc(B(O)O)c(F)c1
InChI Key
OAEJODVYVOAOPH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BFO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-4,11-12H
Names and Synonyms
- B-(2-Fluoro-4-Formylphenyl)Boronic Acid Common Name
- Boronic acid, B-(2-fluoro-4-formylphenyl)- Synonym
- Boronic acid, (2-fluoro-4-formylphenyl)- Synonym
- B-(2-Fluoro-4-formylphenyl)boronic acid Synonym
- 2-Fluoro-4-formylbenzeneboronic acid Synonym
- 2-Fluoro-4-formylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=CC1=CC=C(B(O)O)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BFO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-4,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=OAEJODVYVOAOPH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(2-Fluoro-4-formylphenyl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 167.93199999999996 g/mol | RDKit |
| 168.039402672 g/mol | RDKit | |
| 167.932 g/mol | RDKit | |
| 167.93 g/mol | chempirical lib | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.6820000000000002 | RDKit |
| -0.682 | RDKit | |
| Molar Refractivity | 41.61310000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.93 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 = 167.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BFO3.
