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3-(Bromomethyl)Phenylboronic Acid
CAS: 51323-43-4 | C7H8BBrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51323-43-4
Molecular Formula:
C7H8BBrO2
Molecular Mass:
214.86 g/mol
Names and Synonyms:
3-(Bromomethyl)Phenylboronic Acid
Boronic acid, B-[3-(bromomethyl)phenyl]-
Boronic acid, [3-(bromomethyl)phenyl]-
m-Tolueneboronic acid, α-bromo-
B-[3-(Bromomethyl)phenyl]boronic acid
m-Bromomethylphenylboric acid
m-Boronobenzyl bromide
3-(Bromomethyl)phenylboronic acid
Identifiers:
SMILES:
OB(O)c1cccc(CBr)c1
InChI:
InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
Key Properties
Melting Point
214-216 °C @ Solvent: Carbon tetrachloride
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 | 214.86 g/mol | CAS Common Chemistry |
| 214.85499999999996 g/mol | RDKit | |
| 213.980071996 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ATRFDLFMCLYROQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-216 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | 3-(Bromomethyl)phenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.26129999999999975 | RDKit |
| Molar Refractivity | 48.89860000000002 | RDKit |
