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Molecule
B-(3-Ethoxy-2,6-Difluorophenyl)Boronic Acid
CAS: 849062-00-6 · C8H9BF2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 849062-00-6
- Molecular Formula
- C8H9BF2O3
- Molecular Mass
- 201.96499999999997 g/mol
Identifiers
CAS Registry Number
849062-00-6
SMILES
CCOc1ccc(F)c(B(O)O)c1F
InChI Key
XNCPAOSJJNRPHW-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
Names and Synonyms
- B-(3-Ethoxy-2,6-Difluorophenyl)Boronic Acid Systematic Name
- Boronic acid, B-(3-ethoxy-2,6-difluorophenyl)- Synonym
- Boronic acid, (3-ethoxy-2,6-difluorophenyl)- Synonym
- B-(3-Ethoxy-2,6-difluorophenyl)boronic acid Synonym
- (3-Ethoxy-2,6-difluorophenyl)boronic acid Synonym
- 2,6-Difluoro-3-ethoxyphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | FC1=CC=C(OCC)C(F)=C1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BF2O3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNCPAOSJJNRPHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(3-Ethoxy-2,6-difluorophenyl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 201.96499999999997 g/mol | RDKit |
| 202.061280988 g/mol | RDKit | |
| 201.965 g/mol | RDKit | |
| 201.963 g/mol | chempirical lib | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.043299999999999894 | RDKit |
| 0.0433 | RDKit | |
| Molar Refractivity | 47.35260000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 201.96 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 201.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BF2O3.
