| Canonical Smiles | B(C1=C(C=CC(=C1)C(=O)O)OCC)(O)O |
|---|---|
| IUPAC Name | 3-borono-4-ethoxybenzoic acid |
| InChIKey | CMUVOHRXIPPHFW-UHFFFAOYSA-N |
| INCHI | 1S/C9H11BO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5,13-14H,2H2,1H3,(H,11,12) |
| Isomeric SMILES | B(C1=C(C=CC(=C1)C(=O)O)OCC)(O)O |
| PubChem CID | 57497231 |
| Molecular Weight | 209.992 |
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 | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acids |
| Alternative Parents | Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Boronic acids Organic metalloid salts Carboxylic acids Organometalloid compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Boronic acid derivative - Boronic acid - Organic metalloid salt - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
| External Descriptors | Not available |
| Molecular Weight | 209.990 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 210.07 Da |
| Monoisotopic Mass | 210.07 Da |
| Topological Polar Surface Area | 87.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 221.000 |
| 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 |
