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Molecule
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
Identifiers
CAS Registry Number
51323-43-4
SMILES
OB(O)c1cccc(CBr)c1
InChI Key
ATRFDLFMCLYROQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
Names and Synonyms
- 3-(Bromomethyl)Phenylboronic Acid Systematic Name
- Boronic acid, B-[3-(bromomethyl)phenyl]- Synonym
- Boronic acid, [3-(bromomethyl)phenyl]- Synonym
- m-Tolueneboronic acid, α-bromo- Synonym
- B-[3-(Bromomethyl)phenyl]boronic acid Synonym
- m-Bromomethylphenylboric acid Synonym
- m-Boronobenzyl bromide Synonym
- 3-(Bromomethyl)phenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.86 g/mol | CAS Common Chemistry |
| 214.85499999999996 g/mol | RDKit | |
| 214.855 g/mol | RDKit | |
| 214.853 g/mol | chempirical lib | |
| 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 |
| 0.2613 | RDKit | |
| Molar Refractivity | 48.89860000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 213.980071996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 214.86 g/mol. Edit any field — others recompute live.
