| Canonical Smiles | C1=CC(=CC=C1C2=NOC(=C2)CBr)F |
|---|---|
| IUPAC Name | 5-(bromomethyl)-3-(4-fluorophenyl)-1,2-oxazole |
| InChIKey | KTDCTRAYVOBOLV-UHFFFAOYSA-N |
| INCHI | 1S/C10H7BrFNO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6H2 |
| Isomeric SMILES | C1=CC(=CC=C1C2=NOC(=C2)CBr)F |
| PubChem CID | 20339720 |
| Molecular Weight | 256.07 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fluorobenzenes |
| Alternative Parents | Aryl fluorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives Alkyl bromides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organoheterocyclic compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 256.070 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 254.97 Da |
| Monoisotopic Mass | 254.97 Da |
| Topological Polar Surface Area | 26.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 185.000 |
| 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 |
