| Canonical Smiles | COC1=C(C=CC(=C1)Br)OC(F)F |
|---|---|
| IUPAC Name | 4-bromo-1-(difluoromethoxy)-2-methoxybenzene |
| InChIKey | LPURZHJEIQLIKK-UHFFFAOYSA-N |
| INCHI | 1S/C8H7BrF2O2/c1-12-7-4-5(9)2-3-6(7)13-8(10)11/h2-4,8H,1H3 |
| Isomeric SMILES | COC1=C(C=CC(=C1)Br)OC(F)F |
| PubChem CID | 67396671 |
| Molecular Weight | 253.04 |
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 Bromobenzenes Alkyl aryl ethers Vinyl bromides Bromoalkenes Organofluorides Organobromides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Anisole - Halobenzene - Bromobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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 | 253.040 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 251.96 Da |
| Monoisotopic Mass | 251.96 Da |
| Topological Polar Surface Area | 18.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 157.000 |
| 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 |
