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4-Fluoro-3-Methoxyphenylboronic Acid
CAS: 854778-31-7 | C7H8BFO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
854778-31-7
Molecular Formula:
C7H8BFO3
Molecular Mass:
169.95 g/mol
Names and Synonyms:
4-Fluoro-3-Methoxyphenylboronic Acid
Boronic acid, B-(4-fluoro-3-methoxyphenyl)-
Boronic acid, (4-fluoro-3-methoxyphenyl)-
B-(4-Fluoro-3-methoxyphenyl)boronic acid
4-Fluoro-3-methoxyphenylboronic acid
4-Fluoro-5-methoxyphenylboronic acid
3-Methoxy-4-fluorophenylboronic acid
Identifiers:
SMILES:
COc1cc(B(O)O)ccc1F
InChI:
InChI=1S/C7H8BFO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/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 | 169.95 g/mol | CAS Common Chemistry |
| 169.94799999999998 g/mol | RDKit | |
| 170.055052736 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1OC)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BFO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LUJMSRVFSBMEOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-methoxyphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -0.4859000000000002 | RDKit |
| Molar Refractivity | 42.777600000000014 | RDKit |
