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Molecule
B-(3-Fluoro-5-Hydroxyphenyl)Boronic Acid
CAS: 871329-82-7 · C6H6BFO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 871329-82-7
- Molecular Formula
- C6H6BFO3
- Molecular Mass
- 155.92 g/mol
Identifiers
CAS Registry Number
871329-82-7
SMILES
OB(O)c1cc(O)cc(F)c1
InChI Key
RMBFBZIEXCTPDB-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BFO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9-11H
Names and Synonyms
- B-(3-Fluoro-5-Hydroxyphenyl)Boronic Acid Common Name
- Boronic acid, B-(3-fluoro-5-hydroxyphenyl)- Synonym
- Boronic acid, (3-fluoro-5-hydroxyphenyl)- Synonym
- B-(3-Fluoro-5-hydroxyphenyl)boronic acid Synonym
- (3-Fluoro-5-hydroxyphenyl)boronic acid Synonym
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 | |
| 155.921 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 |
| -0.7889 | RDKit | |
| Molar Refractivity | 37.890400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.919 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 155.92 g/mol. Edit any field — others recompute live.
