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Molecule
B-(4-Chloro-2-Formylphenyl)Boronic Acid
CAS: 913835-76-4 · C7H6BClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 913835-76-4
- Molecular Formula
- C7H6BClO3
- Molecular Mass
- 184.39 g/mol
Identifiers
CAS Registry Number
913835-76-4
SMILES
O=Cc1cc(Cl)ccc1B(O)O
InChI Key
BTQFQGHQBOWNAJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BClO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-4,11-12H
Names and Synonyms
- B-(4-Chloro-2-Formylphenyl)Boronic Acid Synonym
- Boronic acid, B-(4-chloro-2-formylphenyl)- Synonym
- Boronic acid, (4-chloro-2-formylphenyl)- Synonym
- B-(4-Chloro-2-formylphenyl)boronic acid Synonym
- 4-Chloro-2-formylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.39 g/mol | CAS Common Chemistry |
| 184.387 g/mol | RDKit | |
| 184.382 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC(Cl)=CC=C1B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BClO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-4,11-12H | CAS Common Chemistry |
| InChI Key | InChIKey=BTQFQGHQBOWNAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(4-Chloro-2-formylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.16770000000000007 | RDKit |
| -0.1677 | RDKit | |
| Molar Refractivity | 46.66510000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.009852132 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
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 = 184.39 g/mol. Edit any field — others recompute live.
