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Molecule
3-Ethoxy-2-Fluorophenylboronic Acid
CAS: 855230-61-4 · C8H10BFO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 855230-61-4
- Molecular Formula
- C8H10BFO3
- Molecular Mass
- 183.98 g/mol
Identifiers
CAS Registry Number
855230-61-4
SMILES
CCOc1cccc(B(O)O)c1F
InChI Key
DCUXBPVUKGENEJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BFO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,11-12H,2H2,1H3
Names and Synonyms
- 3-Ethoxy-2-Fluorophenylboronic Acid Systematic Name
- Boronic acid, B-(3-ethoxy-2-fluorophenyl)- Synonym
- Boronic acid, (3-ethoxy-2-fluorophenyl)- Synonym
- B-(3-Ethoxy-2-fluorophenyl)boronic acid Synonym
- 3-Ethoxy-2-fluorophenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.98 g/mol | CAS Common Chemistry |
| 183.97499999999997 g/mol | RDKit | |
| 184.0707028 g/mol | RDKit | |
| 183.975 g/mol | RDKit | |
| Canonical SMILES | FC=1C(OCC)=CC=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BFO3/c1-2-13-7-5-3-4-6(8(7)10)9(11)12/h3-5,11-12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCUXBPVUKGENEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-2-fluorophenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | -0.09580000000000011 | RDKit |
| -0.0958 | RDKit | |
| Molar Refractivity | 47.39460000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 183.973 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 183.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BFO3.
