| Sonrisas canónicas | B(C1=CC(=C(C=C1)C(=O)NC)F)(O)O |
|---|---|
| IUPAC Name | [3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid |
| InChIKey | IVSXSBGNMOZTJR-UHFFFAOYSA-N |
| INCHI | 1S/C8H9BFNO3/c1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2-4,13-14H,1H3,(H,11,12) |
| Isómeros SMILES | B(C1=CC(=C(C=C1)C(=O)NC)F)(O)O |
| Peso molecular | 197 |
| Reaxy-Rn | 19088967 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19088967&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 2-halobenzoic acids and derivatives |
| Alternative Parents | Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic metalloid moeity - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring. |
| External Descriptors | Not available |
| Peso molecular | 196.970 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 197.066 Da |
| Monoisotopic Mass | 197.066 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 215.000 |
| 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 |
