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Molecule
[3-Fluoro-4-(Methoxycarbonyl)Phenyl]Boronic Acid
CAS: 505083-04-5 · C8H8BFO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505083-04-5
- Molecular Formula
- C8H8BFO4
- Molecular Mass
- 197.96 g/mol
Identifiers
CAS Registry Number
505083-04-5
SMILES
COC(=O)c1ccc(B(O)O)cc1F
InChI Key
YZYGXFXSMDUXJT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3
Names and Synonyms
- [3-Fluoro-4-(Methoxycarbonyl)Phenyl]Boronic Acid Synonym
- Benzoic acid, 4-borono-2-fluoro-, 1-methyl ester Synonym
- [3-Fluoro-4-(methoxycarbonyl)phenyl]boronic acid Synonym
- 3-Fluoro-4-methoxycarbonyl-benzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.96 g/mol | CAS Common Chemistry |
| 197.958 g/mol | RDKit | |
| 198.049967356 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1F)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(9(12)13)4-7(6)10/h2-4,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZYGXFXSMDUXJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [3-Fluoro-4-(methoxycarbonyl)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -0.7079 | RDKit |
| Molar Refractivity | 47.565100000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.956 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 197.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BFO4.
