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B-(3-Ethoxy-2,6-Difluorophenyl)Boronic Acid
CAS: 849062-00-6 | C8H9BF2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
849062-00-6
Molecular Formula:
C8H9BF2O3
Molecular Mass:
201.96 g/mol
Names and Synonyms:
B-(3-Ethoxy-2,6-Difluorophenyl)Boronic Acid
Boronic acid, B-(3-ethoxy-2,6-difluorophenyl)-
Boronic acid, (3-ethoxy-2,6-difluorophenyl)-
B-(3-Ethoxy-2,6-difluorophenyl)boronic acid
(3-Ethoxy-2,6-difluorophenyl)boronic acid
2,6-Difluoro-3-ethoxyphenylboronic acid
Identifiers:
SMILES:
CCOc1ccc(F)c(B(O)O)c1F
InChI:
InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
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 | 201.96 g/mol | CAS Common Chemistry |
| 201.96499999999997 g/mol | RDKit | |
| 202.061280988 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(OCC)C(F)=C1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNCPAOSJJNRPHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Ethoxy-2,6-difluorophenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.043299999999999894 | RDKit |
| Molar Refractivity | 47.35260000000002 | RDKit |
