| Canonical Smiles | C1CC(=O)OC1CBr |
|---|---|
| IUPAC Name | 5-(bromomethyl)oxolan-2-one |
| InChIKey | IKGVIERLNJRBCT-UHFFFAOYSA-N |
| INCHI | 1S/C5H7BrO2/c6-3-4-1-2-5(7)8-4/h4H,1-3H2 |
| Isomeric SMILES | C1CC(=O)OC1CBr |
| PubChem CID | 11137701 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Gamma butyrolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma butyrolactones |
| Alternative Parents | Oxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Gamma butyrolactone - Oxolane - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
| External Descriptors | Not available |
| Molecular Weight | 179.010 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 177.963 Da |
| Monoisotopic Mass | 177.963 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 103.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
