Back to Search
Molecule
(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
Identifiers
CAS Registry Number
139911-29-8
SMILES
Cc1cc(F)ccc1B(O)O
InChI Key
IQMLIVUHMSIOQP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BFO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,10-11H,1H3
Names and Synonyms
- (4-Fluoro-2-Methylphenyl)Boronic Acid Common Name
- Boronic acid, B-(4-fluoro-2-methylphenyl)- Synonym
- Boronic acid, (4-fluoro-2-methylphenyl)- Synonym
- B-(4-Fluoro-2-methylphenyl)boronic acid Synonym
- (2-Methyl-4-fluorophenyl)boronic acid Synonym
- (4-Fluoro-2-methylphenyl)boronic 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(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 |
| -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
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
Convert
Quick conversion
MW = 153.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BFO2.
