| Canonical Smiles | B(C1=C(C=C(C=C1)OC)C#N)(O)O |
|---|---|
| IUPAC Name | (2-cyano-4-methoxyphenyl)boronic acid |
| InChIKey | GZCUBWKIKPSBPB-UHFFFAOYSA-N |
| INCHI | 1S/C8H8BNO3/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-4,11-12H,1H3 |
| Isomeric SMILES | B(C1=C(C=C(C=C1)OC)C#N)(O)O |
| PubChem CID | 86222925 |
| Molecular Weight | 176.97 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Boronic acids Organic metalloid salts Nitriles Organometalloid compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Phenol ether - Alkyl aryl ether - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
| Molecular Weight | 176.970 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 177.06 Da |
| Monoisotopic Mass | 177.06 Da |
| Topological Polar Surface Area | 73.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 213.000 |
| 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 |
