| Canonical Smiles | CC1=CC(=CC(=C1OC)C=O)Br |
|---|---|
| IUPAC Name | 5-bromo-2-methoxy-3-methylbenzaldehyde |
| InChIKey | ALKVVDLHOTYSSC-UHFFFAOYSA-N |
| INCHI | 1S/C9H9BrO2/c1-6-3-8(10)4-7(5-11)9(6)12-2/h3-5H,1-2H3 |
| Molecular Weight | 229.07 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoyl derivatives |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Toluenes Bromobenzenes Alkyl aryl ethers Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Aryl-aldehyde - Toluene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ether - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aldehyde - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
| External Descriptors | Not available |
| Molecular Weight | 229.070 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 227.979 Da |
| Monoisotopic Mass | 227.979 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 161.000 |
| 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 |
