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3-(1H-Pyrazol-4-yl)benzoic acid - ≥95%, high purity , CAS No.1002535-21-8

COA

Grade & Purity:

≥95%

Cas Number: 1002535-21-8
Molecular Weight: 188.18
PubChem CID: 7174253

In stock

Item Number

B710228

Grouped product items
SKU	Size	Availability	Price	Qty
B710228-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$74.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Pyrazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Pyrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrazoles
Alternative Parents	Benzoic acids Benzoyl derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpyrazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	3-(1H-pyrazol-4-yl)benzoic acid
INCHI	InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
InChIKey	BXSUQWZHUHROLP-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)C(=O)O)C2=CNN=C2
Isomeric SMILES	C1=CC(=CC(=C1)C(=O)O)C2=CNN=C2
PubChem CID	7174253
Molecular Weight	188.18

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	188.180 g/mol
XLogP3	1.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	188.059 Da
Monoisotopic Mass	188.059 Da
Topological Polar Surface Area	66.000 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	220.000
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

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