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Molecule
B-(2-Bromo-6-Fluorophenyl)Boronic Acid
CAS: 913835-80-0 · C6H5BBrFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 913835-80-0
- Molecular Formula
- C6H5BBrFO2
- Molecular Mass
- 218.82 g/mol
Identifiers
CAS Registry Number
913835-80-0
SMILES
OB(O)c1c(F)cccc1Br
InChI Key
MVSHYHSMIRBRGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BBrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
Names and Synonyms
- B-(2-Bromo-6-Fluorophenyl)Boronic Acid Synonym
- Boronic acid, B-(2-bromo-6-fluorophenyl)- Synonym
- Boronic acid, (2-bromo-6-fluorophenyl)- Synonym
- B-(2-Bromo-6-fluorophenyl)boronic acid Synonym
- 2-Bromo-6-fluorophenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.82 g/mol | CAS Common Chemistry |
| 218.81799999999998 g/mol | RDKit | |
| 218.818 g/mol | RDKit | |
| 218.816 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(Br)=C1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BBrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=MVSHYHSMIRBRGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(2-Bromo-6-fluorophenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.2680000000000002 | RDKit |
| 0.268 | RDKit | |
| Molar Refractivity | 43.92560000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.95500012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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 = 218.82 g/mol. Edit any field — others recompute live.
