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[4-Bromo-2,3-Difluorophenyl]Boronic Acid
CAS: 374790-99-5 | C6H4BBrF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
374790-99-5
Molecular Formula:
C6H4BBrF2O2
Molecular Mass:
236.81 g/mol
Names and Synonyms:
[4-Bromo-2,3-Difluorophenyl]Boronic Acid
Boronic acid, B-(4-bromo-2,3-difluorophenyl)-
Boronic acid, (4-bromo-2,3-difluorophenyl)-
B-(4-Bromo-2,3-difluorophenyl)boronic acid
[4-Bromo-2,3-difluorophenyl]boronic acid
Identifiers:
SMILES:
OB(O)c1ccc(Br)c(F)c1F
InChI:
InChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
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 | 236.81 g/mol | CAS Common Chemistry |
| 236.80799999999994 g/mol | RDKit | |
| 235.945578308 g/mol | RDKit | |
| Canonical SMILES | FC1=C(F)C(=CC=C1Br)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=CUTKSWXGYLUSCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [4-Bromo-2,3-difluorophenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.4070999999999998 | RDKit |
| Molar Refractivity | 43.8836 | RDKit |
