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Molecule
B-[4-Fluoro-3-(Trifluoromethyl)Phenyl]Boronic Acid
CAS: 182344-23-6 · C7H5BF4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 182344-23-6
- Molecular Formula
- C7H5BF4O2
- Molecular Mass
- 207.92 g/mol
Identifiers
CAS Registry Number
182344-23-6
SMILES
OB(O)c1ccc(F)c(C(F)(F)F)c1
InChI Key
GUJYFCBXDUPORN-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BF4O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
Names and Synonyms
- B-[4-Fluoro-3-(Trifluoromethyl)Phenyl]Boronic Acid Synonym
- Boronic acid, B-[4-fluoro-3-(trifluoromethyl)phenyl]- Synonym
- Boronic acid, [4-fluoro-3-(trifluoromethyl)phenyl]- Synonym
- B-[4-Fluoro-3-(trifluoromethyl)phenyl]boronic acid Synonym
- [4-Fluoro-3-(trifluoromethyl)phenyl]boronic acid Synonym
- 3-(Trifluoromethyl)-4-fluorophenylboronic acid Synonym
- 4-fluoro-3-(trifluoromethyl)benzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.92 g/mol | CAS Common Chemistry |
| 207.91899999999995 g/mol | RDKit | |
| 208.03187268 g/mol | RDKit | |
| 207.919 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.503 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(C=C1C(F)(F)F)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BF4O2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=GUJYFCBXDUPORN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 267-269 °C | CAS Common Chemistry |
| Name | B-[4-Fluoro-3-(trifluoromethyl)phenyl]boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.5242999999999999 | RDKit |
| 0.5243 | RDKit | |
| Molar Refractivity | 41.22760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 207.917 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 207.92 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BF4O2.
