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Molecule
(2,3-Dichlorophenyl)Boronic Acid
CAS: 151169-74-3 · C6H5BCl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 151169-74-3
- Molecular Formula
- C6H5BCl2O2
- Molecular Mass
- 190.82 g/mol
Identifiers
CAS Registry Number
151169-74-3
SMILES
OB(O)c1cccc(Cl)c1Cl
InChI Key
TYIKXPOMOYDGCS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BCl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
Names and Synonyms
- (2,3-Dichlorophenyl)Boronic Acid Synonym
- Boronic acid, B-(2,3-dichlorophenyl)- Synonym
- Boronic acid, (2,3-dichlorophenyl)- Synonym
- B-(2,3-Dichlorophenyl)boronic acid Synonym
- (2,3-Dichlorophenyl)boronic acid Synonym
- (2,3-Dichlorophenyl)dihydroxyborane Synonym
- 2,3-Dichlorobenzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.82 g/mol | CAS Common Chemistry |
| 190.82199999999997 g/mol | RDKit | |
| 190.822 g/mol | RDKit | |
| 190.814 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(B(O)O)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BCl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=TYIKXPOMOYDGCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2,3-Dichlorophenyl)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 | 0.6731999999999996 | RDKit |
| 0.6732 | RDKit | |
| Molar Refractivity | 46.28760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.97596516 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
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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 = 190.82 g/mol. Edit any field — others recompute live.
