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B-(3-Fluoro-5-Hydroxyphenyl)Boronic Acid
CAS: 871329-82-7 | C6H6BFO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
871329-82-7
Molecular Formula:
C6H6BFO3
Molecular Mass:
155.92 g/mol
Names and Synonyms:
B-(3-Fluoro-5-Hydroxyphenyl)Boronic Acid
Boronic acid, B-(3-fluoro-5-hydroxyphenyl)-
Boronic acid, (3-fluoro-5-hydroxyphenyl)-
B-(3-Fluoro-5-hydroxyphenyl)boronic acid
(3-Fluoro-5-hydroxyphenyl)boronic acid
Identifiers:
SMILES:
OB(O)c1cc(O)cc(F)c1
InChI:
InChI=1S/C6H6BFO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9-11H
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 | 155.92 g/mol | CAS Common Chemistry |
| 155.92099999999996 g/mol | RDKit | |
| 156.039402672 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(O)C=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BFO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9-11H | CAS Common Chemistry |
| InChI Key | InChIKey=RMBFBZIEXCTPDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Fluoro-5-hydroxyphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | -0.7889000000000002 | RDKit |
| Molar Refractivity | 37.890400000000014 | RDKit |
