| Canonical Smiles | C1=CN(N=C1)C2=CC(=C(C=C2)C(=O)O)Cl |
|---|---|
| IUPAC Name | 2-chloro-4-pyrazol-1-ylbenzoic acid |
| InChIKey | JBLRHBKKTPDCTI-UHFFFAOYSA-N |
| INCHI | 1S/C10H7ClN2O2/c11-9-6-7(13-5-1-4-12-13)2-3-8(9)10(14)15/h1-6H,(H,14,15) |
| Isomeric SMILES | C1=CN(N=C1)C2=CC(=C(C=C2)C(=O)O)Cl |
| PubChem CID | 2763556 |
| Molecular Weight | 222.63 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Vinylogous halide - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Melt Point(°C) | 210-213° |
|---|---|
| Molecular Weight | 222.630 g/mol |
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 222.02 Da |
| Monoisotopic Mass | 222.02 Da |
| Topological Polar Surface Area | 55.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 250.000 |
| 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 |
