| Canonical Smiles | CC1=CC(=CC(=C1F)OC)Br |
|---|---|
| IUPAC Name | 5-bromo-2-fluoro-1-methoxy-3-methylbenzene |
| InChIKey | BNLXSNQTRFKATL-UHFFFAOYSA-N |
| INCHI | 1S/C8H8BrFO/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,1-2H3 |
| Isomeric SMILES | CC1=CC(=CC(=C1F)OC)Br |
| PubChem CID | 74891119 |
| Molecular Weight | 219.05 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Toluenes Fluorobenzenes Bromobenzenes Alkyl aryl ethers Aryl fluorides Aryl bromides Organofluorides Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Ether - Organohalogen compound - Organic oxygen compound - Organobromide - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
| External Descriptors | Not available |
| Molecular Weight | 219.050 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 217.974 Da |
| Monoisotopic Mass | 217.974 Da |
| Topological Polar Surface Area | 9.200 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 131.000 |
| 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 |
