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Molecule
[4-Bromo-2,3-Difluorophenyl]Boronic Acid
CAS: 374790-99-5 · C6H4BBrF2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 374790-99-5
- Molecular Formula
- C6H4BBrF2O2
- Molecular Mass
- 236.81 g/mol
Identifiers
CAS Registry Number
374790-99-5
SMILES
OB(O)c1ccc(Br)c(F)c1F
InChI Key
CUTKSWXGYLUSCY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
Names and Synonyms
- [4-Bromo-2,3-Difluorophenyl]Boronic Acid Systematic Name
- Boronic acid, B-(4-bromo-2,3-difluorophenyl)- Synonym
- Boronic acid, (4-bromo-2,3-difluorophenyl)- Synonym
- B-(4-Bromo-2,3-difluorophenyl)boronic acid Synonym
- [4-Bromo-2,3-difluorophenyl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.81 g/mol | CAS Common Chemistry |
| 236.80799999999994 g/mol | RDKit | |
| 236.808 g/mol | RDKit | |
| 236.806 g/mol | chempirical lib | |
| Canonical SMILES | FC1=C(F)C(=CC=C1Br)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BBrF2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=CUTKSWXGYLUSCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [4-Bromo-2,3-difluorophenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.4070999999999998 | RDKit |
| 0.4071 | RDKit | |
| Molar Refractivity | 43.8836 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.945578308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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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 = 236.81 g/mol. Edit any field — others recompute live.
