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(4-Bromophenyl)Boronic Acid
CAS: 5467-74-3 | C6H6BBrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5467-74-3
Molecular Formula:
C6H6BBrO2
Molecular Mass:
200.83 g/mol
Names and Synonyms:
(4-Bromophenyl)Boronic Acid
Boronic acid, B-(4-bromophenyl)-
Benzeneboronic acid, p-bromo-
Boronic acid, (4-bromophenyl)-
B-(4-Bromophenyl)boronic acid
p-Bromobenzeneboronic acid
4-Bromophenylboric acid
p-Bromophenylboric acid
(p-Bromophenyl)boronic acid
4-Bromobenzeneboronic acid
(4-Bromophenyl)boronic acid
NSC 25407
Identifiers:
SMILES:
OB(O)c1ccc(Br)cc1
InChI:
InChI=1S/C6H6BBrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
Key Properties
Melting Point
191 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.83 g/mol | CAS Common Chemistry |
| 200.82799999999997 g/mol | RDKit | |
| 199.964421932 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.96760000000002 | RDKit |
