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(2,4-Difluoro-3-Formylphenyl)Boronic Acid
CAS: 870718-06-2 | C7H5BF2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870718-06-2
Molecular Formula:
C7H5BF2O3
Molecular Mass:
185.92 g/mol
Names and Synonyms:
(2,4-Difluoro-3-Formylphenyl)Boronic Acid
Boronic acid, B-(2,4-difluoro-3-formylphenyl)-
Boronic acid, (2,4-difluoro-3-formylphenyl)-
B-(2,4-Difluoro-3-formylphenyl)boronic acid
(2,4-Difluoro-3-formylphenyl)boronic acid
2,4-Difluoro-3-formylbenzeneboronic acid
Identifiers:
SMILES:
O=Cc1c(F)ccc(B(O)O)c1F
InChI:
InChI=1S/C7H5BF2O3/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-3,12-13H
Key Properties
Melting Point
225-230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.92 g/mol | CAS Common Chemistry |
| 185.92199999999997 g/mol | RDKit | |
| 186.02998086 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(F)=CC=C(B(O)O)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BF2O3/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-3,12-13H | CAS Common Chemistry |
| InChI Key | InChIKey=PVAWONNALJEQJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-230 °C | CAS Common Chemistry |
| Name | (2,4-Difluoro-3-formylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | -0.5428999999999999 | RDKit |
| Molar Refractivity | 41.57110000000001 | RDKit |
