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Molecule
2-Trifluoromethylphenylboronic Acid
CAS: 1423-27-4 · C7H6BF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1423-27-4
- Molecular Formula
- C7H6BF3O2
- Molecular Mass
- 189.93 g/mol
Identifiers
CAS Registry Number
1423-27-4
SMILES
OB(O)c1ccccc1C(F)(F)F
InChI Key
JNSBEPKGFVENFS-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
Names and Synonyms
- 2-Trifluoromethylphenylboronic Acid Systematic Name
- Boronic acid, B-[2-(trifluoromethyl)phenyl]- Synonym
- o-Tolueneboronic acid, α,α,α-trifluoro- Synonym
- Boronic acid, [2-(trifluoromethyl)phenyl]- Synonym
- B-[2-(Trifluoromethyl)phenyl]boronic acid Synonym
- 2-Trifluoromethylbenzeneboronic acid Synonym
- 2-Trifluoromethylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.93 g/mol | CAS Common Chemistry |
| 189.92899999999995 g/mol | RDKit | |
| 190.041294492 g/mol | RDKit | |
| 189.929 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H | CAS Common Chemistry |
| InChI Key | InChIKey=JNSBEPKGFVENFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | 2-Trifluoromethylphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.38519999999999976 | RDKit |
| 0.3852 | RDKit | |
| Molar Refractivity | 41.26960000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 189.927 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 189.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BF3O2.
