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Molecule
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
Identifiers
CAS Registry Number
854778-31-7
SMILES
COc1cc(B(O)O)ccc1F
InChI Key
LUJMSRVFSBMEOY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BFO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
Names and Synonyms
- 4-Fluoro-3-Methoxyphenylboronic Acid Systematic Name
- Boronic acid, B-(4-fluoro-3-methoxyphenyl)- Synonym
- Boronic acid, (4-fluoro-3-methoxyphenyl)- Synonym
- B-(4-Fluoro-3-methoxyphenyl)boronic acid Synonym
- 4-Fluoro-3-methoxyphenylboronic acid Synonym
- 4-Fluoro-5-methoxyphenylboronic acid Synonym
- 3-Methoxy-4-fluorophenylboronic acid Synonym
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 | |
| 169.948 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 |
| -0.4859 | RDKit | |
| Molar Refractivity | 42.777600000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 169.946 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 169.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BFO3.
