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Molecule
(4-Bromophenyl)Boronic Acid
CAS: 5467-74-3 · C6H6BBrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5467-74-3
- Molecular Formula
- C6H6BBrO2
- Molecular Mass
- 200.83 g/mol
Identifiers
CAS Registry Number
5467-74-3
SMILES
OB(O)c1ccc(Br)cc1
InChI Key
QBLFZIBJXUQVRF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6BBrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
Names and Synonyms
- (4-Bromophenyl)Boronic Acid Common Name
- Boronic acid, B-(4-bromophenyl)- Synonym
- Benzeneboronic acid, p-bromo- Synonym
- Boronic acid, (4-bromophenyl)- Synonym
- B-(4-Bromophenyl)boronic acid Synonym
- p-Bromobenzeneboronic acid Synonym
- 4-Bromophenylboric acid Synonym
- p-Bromophenylboric acid Synonym
- (p-Bromophenyl)boronic acid Synonym
- 4-Bromobenzeneboronic acid Synonym
- (4-Bromophenyl)boronic acid Synonym
- NSC 25407 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.83 g/mol | CAS Common Chemistry |
| 200.82799999999997 g/mol | RDKit | |
| 200.828 g/mol | RDKit | |
| 200.826 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CC=C(C=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6BBrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=QBLFZIBJXUQVRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | (4-Bromophenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.12889999999999974 | RDKit |
| 0.1289 | RDKit | |
| Molar Refractivity | 43.96760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.964421932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
6
5
4
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 = 200.83 g/mol. Edit any field — others recompute live.
