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Molecule
B-[3-Fluoro-5-(Phenylmethoxy)Phenyl]Boronic Acid
CAS: 850589-56-9 · C13H12BFO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850589-56-9
- Molecular Formula
- C13H12BFO3
- Molecular Mass
- 246.05 g/mol
Identifiers
CAS Registry Number
850589-56-9
SMILES
OB(O)c1cc(F)cc(OCc2ccccc2)c1
InChI Key
QQOFKMPPQQMUDH-UHFFFAOYSA-N
InChI
InChI=1S/C13H12BFO3/c15-12-6-11(14(16)17)7-13(8-12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2
Names and Synonyms
- B-[3-Fluoro-5-(Phenylmethoxy)Phenyl]Boronic Acid Common Name
- Boronic acid, B-[3-fluoro-5-(phenylmethoxy)phenyl]- Synonym
- Boronic acid, [3-fluoro-5-(phenylmethoxy)phenyl]- Synonym
- B-[3-Fluoro-5-(phenylmethoxy)phenyl]boronic acid Synonym
- (3-Benzyloxy-5-fluorophenyl)boronic acid Synonym
- (3-Fluoro-5-phenylmethoxyphenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.05 g/mol | CAS Common Chemistry |
| 246.046 g/mol | RDKit | |
| 246.086352864 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(OCC=2C=CC=CC2)C=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H12BFO3/c15-12-6-11(14(16)17)7-13(8-12)18-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QQOFKMPPQQMUDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-[3-Fluoro-5-(phenylmethoxy)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.0844999999999998 | RDKit |
| 1.0845 | RDKit | |
| Molar Refractivity | 66.99960000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 246.044 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 246.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12BFO3.
