| Canonical Smiles | C1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2)F)F |
|---|---|
| IUPAC Name | 3-(3,4-difluorophenyl)benzoic acid |
| InChIKey | AMNVOFVBUORNRG-UHFFFAOYSA-N |
| INCHI | 1S/C13H8F2O2/c14-11-5-4-9(7-12(11)15)8-2-1-3-10(6-8)13(16)17/h1-7H,(H,16,17) |
| Isomeric SMILES | C1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2)F)F |
| PubChem CID | 40424086 |
| Molecular Weight | 234.202 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
| External Descriptors | Not available |
| Molecular Weight | 234.200 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 234.049 Da |
| Monoisotopic Mass | 234.049 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 283.000 |
| 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 |
