| Canonical Smiles | C1C(COCO1)CBr |
|---|---|
| IUPAC Name | 5-(bromomethyl)-1,3-dioxane |
| InChIKey | RJJCGBADHDOYBY-UHFFFAOYSA-N |
| INCHI | 1S/C5H9BrO2/c6-1-5-2-7-4-8-3-5/h5H,1-4H2 |
| Isomeric SMILES | C1C(COCO1)CBr |
| PubChem CID | 15130483 |
| Molecular Weight | 181.03 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxanes |
| Subclass | 1,3-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxanes |
| Alternative Parents | Oxacyclic compounds Acetals Organobromides Hydrocarbon derivatives Alkyl bromides |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. |
| External Descriptors | Not available |
| Molecular Weight | 181.030 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 179.979 Da |
| Monoisotopic Mass | 179.979 Da |
| Topological Polar Surface Area | 18.500 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 61.400 |
| 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 |
