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Molecule
(2-Chloro-3-Fluorophenyl)Boronic Acid
CAS: 871329-52-1 · C6H5BClFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 871329-52-1
- Molecular Formula
- C6H5BClFO2
- Molecular Mass
- 174.37 g/mol
Identifiers
CAS Registry Number
871329-52-1
SMILES
OB(O)c1cccc(F)c1Cl
InChI Key
TYOGIUGNZOBBHE-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BClFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,10-11H
Names and Synonyms
- (2-Chloro-3-Fluorophenyl)Boronic Acid Common Name
- Boronic acid, B-(2-chloro-3-fluorophenyl)- Synonym
- Boronic acid, (2-chloro-3-fluorophenyl)- Synonym
- B-(2-Chloro-3-fluorophenyl)boronic acid Synonym
- (2-Chloro-3-fluorophenyl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.37 g/mol | CAS Common Chemistry |
| 174.367 g/mol | RDKit | |
| 174.362 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(B(O)O)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BClFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=TYOGIUGNZOBBHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2-Chloro-3-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 | 0.1588999999999997 | RDKit |
| 0.1589 | RDKit | |
| Molar Refractivity | 41.23560000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.0055157 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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 = 174.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BClFO2.
