| Canonical Smiles | C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)C(=O)O |
|---|---|
| IUPAC Name | 2-(4-bromobenzoyl)benzoic acid |
| InChIKey | NONNFIAFWRSPPY-UHFFFAOYSA-N |
| INCHI | 1S/C14H9BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18) |
| Isomeric SMILES | C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)C(=O)O |
| PubChem CID | 256062 |
| Molecular Weight | 305.14 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzophenones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzophenones |
| Alternative Parents | Diphenylmethanes Aryl-phenylketones Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Aryl ketone - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 305.120 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 303.974 Da |
| Monoisotopic Mass | 303.974 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 321.000 |
| 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 |
