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Molecule
B-(2,3,4-Trichlorophenyl)Boronic Acid
CAS: 352530-21-3 · C6H4BCl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 352530-21-3
- Molecular Formula
- C6H4BCl3O2
- Molecular Mass
- 225.27 g/mol
Identifiers
CAS Registry Number
352530-21-3
SMILES
OB(O)c1ccc(Cl)c(Cl)c1Cl
InChI Key
MXFWEDVDGXOVRT-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BCl3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
Names and Synonyms
- B-(2,3,4-Trichlorophenyl)Boronic Acid Synonym
- Boronic acid, B-(2,3,4-trichlorophenyl)- Synonym
- Boronic acid, (2,3,4-trichlorophenyl)- Synonym
- B-(2,3,4-Trichlorophenyl)boronic acid Synonym
- 2,3,4-Trichlorophenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.27 g/mol | CAS Common Chemistry |
| 225.267 g/mol | RDKit | |
| 225.256 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(B(O)O)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BCl3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=MXFWEDVDGXOVRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(2,3,4-Trichlorophenyl)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 | 1.3265999999999996 | RDKit |
| 1.3266 | RDKit | |
| Molar Refractivity | 51.29760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.93699280799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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 = 225.27 g/mol. Edit any field — others recompute live.
