| Canonical Smiles | B(C1=CC(=CC(=C1OCC)Cl)Br)(O)O |
|---|---|
| IUPAC Name | (5-bromo-3-chloro-2-ethoxyphenyl)boronic acid |
| InChIKey | CBQUBIYNGMJEAW-UHFFFAOYSA-N |
| INCHI | 1S/C8H9BBrClO3/c1-2-14-8-6(9(12)13)3-5(10)4-7(8)11/h3-4,12-13H,2H2,1H3 |
| Molecular Weight | 279.32 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | Phenoxy compounds Chlorobenzenes Bromobenzenes Alkyl aryl ethers Aryl chlorides Aryl bromides Boronic acids Organic metalloid salts Organometalloid compounds Organochlorides Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Ether - Organic metalloid salt - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - Organobromide - Organochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 279.320 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 277.952 Da |
| Monoisotopic Mass | 277.952 Da |
| Topological Polar Surface Area | 49.700 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 184.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
