| Canonical Smiles | COC1=CC(=C(C=C1O)Br)OC |
|---|---|
| IUPAC Name | 5-bromo-2,4-dimethoxyphenol |
| InChIKey | JQJSXAIBYAPDHO-UHFFFAOYSA-N |
| INCHI | 1S/C8H9BrO3/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4,10H,1-2H3 |
| Molecular Weight | 233.06 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | Dimethoxybenzenes 4-alkoxyphenols Phenoxy compounds M-bromophenols Anisoles Bromobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - 4-alkoxyphenol - Phenoxy compound - Anisole - 3-halophenol - 3-bromophenol - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
| External Descriptors | Not available |
| Molecular Weight | 233.060 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 231.974 Da |
| Monoisotopic Mass | 231.974 Da |
| Topological Polar Surface Area | 38.700 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 142.000 |
| 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 |
