| Canonical Smiles | CC(=O)C1=CC2=C(C=C1)OC(=C2)C(C)(C)O |
|---|---|
| IUPAC Name | 1-[2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]ethanone |
| InChIKey | JJKBKOOIAOIYSD-UHFFFAOYSA-N |
| INCHI | 1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(16-11)13(2,3)15/h4-7,15H,1-3H3 |
| Isomeric SMILES | CC(=O)C1=CC2=C(C=C1)OC(=C2)C(C)(C)O |
| Alternate CAS | 64165-99-7 |
| PubChem CID | 12629821 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofurans |
| Alternative Parents | Acetophenones Aryl alkyl ketones Tertiary alcohols Heteroaromatic compounds Furans Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols Aldehydes |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Acetophenone - Benzofuran - Aryl alkyl ketone - Aryl ketone - Benzenoid - Furan - Heteroaromatic compound - Tertiary alcohol - Ketone - Oxacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Alcohol - Aromatic alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
| External Descriptors | Not available |
| Molecular Weight | 218.250 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 218.094 Da |
| Monoisotopic Mass | 218.094 Da |
| Topological Polar Surface Area | 50.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 285.000 |
| 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 |
