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(4-Fluoro-2-Methylphenyl)Boronic Acid
CAS: 139911-29-8 | C7H8BFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139911-29-8
Molecular Formula:
C7H8BFO2
Molecular Mass:
153.95 g/mol
Names and Synonyms:
(4-Fluoro-2-Methylphenyl)Boronic Acid
Boronic acid, B-(4-fluoro-2-methylphenyl)-
Boronic acid, (4-fluoro-2-methylphenyl)-
B-(4-Fluoro-2-methylphenyl)boronic acid
(2-Methyl-4-fluorophenyl)boronic acid
(4-Fluoro-2-methylphenyl)boronic acid
Identifiers:
SMILES:
Cc1cc(F)ccc1B(O)O
InChI:
InChI=1S/C7H8BFO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,10-11H,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 | 153.95 g/mol | CAS Common Chemistry |
| 153.949 g/mol | RDKit | |
| 154.060138116 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(B(O)O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BFO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IQMLIVUHMSIOQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (4-Fluoro-2-methylphenyl)boronic 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 |
| Molar Refractivity | 40.962600000000016 | RDKit |
