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3-(1H-Pyrazol-1-yl)benzaldehyde - ≥98%, high purity , CAS No.852227-92-0

COA

Grade & Purity:

≥98%

Cas Number: 852227-92-0
Molecular Weight: 172.18
PubChem CID: 7172309

In stock

Item Number

B710225

Grouped product items
SKU	Size	Availability	Price	Qty
B710225-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,450.90

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	Benzoyl derivatives Benzaldehydes Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpyrazole - Benzaldehyde - Benzoyl - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Aldehyde - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

Names and Identifiers

IUPAC Name	3-pyrazol-1-ylbenzaldehyde
INCHI	InChI=1S/C10H8N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-8H
InChIKey	NKFXXJOWQSOGOF-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)N2C=CC=N2)C=O
Isomeric SMILES	C1=CC(=CC(=C1)N2C=CC=N2)C=O
PubChem CID	7172309
Molecular Weight	172.18

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	172.180 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	172.064 Da
Monoisotopic Mass	172.064 Da
Topological Polar Surface Area	34.900 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	184.000
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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