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Molecule
5-Fluoro-2-Methylphenylboronic Acid
CAS: 163517-62-2 · C7H8BFO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163517-62-2
- Molecular Formula
- C7H8BFO2
- Molecular Mass
- 153.95 g/mol
Identifiers
CAS Registry Number
163517-62-2
SMILES
Cc1ccc(F)cc1B(O)O
InChI Key
QKOJLMKWBRBZNQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BFO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10-11H,1H3
Names and Synonyms
- 5-Fluoro-2-Methylphenylboronic Acid Synonym
- Boronic acid, B-(5-fluoro-2-methylphenyl)- Synonym
- Boronic acid, (5-fluoro-2-methylphenyl)- Synonym
- B-(5-Fluoro-2-methylphenyl)boronic acid Synonym
- 2-Methyl-5-fluorophenylboronic acid Synonym
- 5-Fluoro-2-methylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.95 g/mol | CAS Common Chemistry |
| 153.949 g/mol | RDKit | |
| 154.060138116 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C(=C1)B(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BFO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKOJLMKWBRBZNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-methylphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.18608000000000013 | RDKit |
| -0.1861 | RDKit | |
| Molar Refractivity | 40.962600000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 153.947 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 153.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BFO2.
