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Molecule
2-Fluoro-5-Acetylphenylboronic Acid
CAS: 870777-29-0 · C8H8BFO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 870777-29-0
- Molecular Formula
- C8H8BFO3
- Molecular Mass
- 181.96 g/mol
Identifiers
CAS Registry Number
870777-29-0
SMILES
CC(=O)c1ccc(F)c(B(O)O)c1
InChI Key
FQVNUEBNRAIKBR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BFO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4,12-13H,1H3
Names and Synonyms
- 2-Fluoro-5-Acetylphenylboronic Acid Systematic Name
- Boronic acid, B-(5-acetyl-2-fluorophenyl)- Synonym
- Boronic acid, (5-acetyl-2-fluorophenyl)- Synonym
- B-(5-Acetyl-2-fluorophenyl)boronic acid Synonym
- 2-Fluoro-5-acetylphenylboronic acid Synonym
- (5-Acetyl-2-fluorophenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.96 g/mol | CAS Common Chemistry |
| 181.959 g/mol | RDKit | |
| 182.055052736 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C(=C1)B(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BFO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FQVNUEBNRAIKBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluoro-5-acetylphenylboronic 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 | -0.29189999999999994 | RDKit |
| -0.2919 | RDKit | |
| Molar Refractivity | 46.23010000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.957 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.96 g/mol. Edit any field — others recompute live.
