| Canonical Smiles | CC1=CC(=C(C=C1Br)C(=O)O)Cl |
|---|---|
| IUPAC Name | 5-bromo-2-chloro-4-methylbenzoic acid |
| InChIKey | WZZDFLXTHBVRGY-UHFFFAOYSA-N |
| INCHI | 1S/C8H6BrClO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12) |
| Molecular Weight | 249.49 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | Halobenzoic acids |
| Alternative Parents | 3-halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Toluenes Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Toluene - Halobenzene - Chlorobenzene - Bromobenzene - Aryl halide - Aryl chloride - Aryl bromide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 249.490 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 247.924 Da |
| Monoisotopic Mass | 247.924 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 186.000 |
| 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 |
