| Canonical Smiles | B(C1=CC(=C(C=C1F)OC)Cl)(O)O |
|---|---|
| IUPAC Name | (5-chloro-2-fluoro-4-methoxyphenyl)boronic acid |
| InChIKey | CUIYIOBADMFFLL-UHFFFAOYSA-N |
| INCHI | 1S/C7H7BClFO3/c1-13-7-3-6(10)4(8(11)12)2-5(7)9/h2-3,11-12H,1H3 |
| Isomeric SMILES | B(C1=CC(=C(C=C1F)OC)Cl)(O)O |
| PubChem CID | 44754776 |
| Molecular Weight | 204.39 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Ether - Organic metalloid salt - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic metalloid moeity - Organochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
| External Descriptors | Not available |
| Molecular Weight | 204.390 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 204.016 Da |
| Monoisotopic Mass | 204.016 Da |
| Topological Polar Surface Area | 49.700 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 172.000 |
| 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 |
