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3-(1，2，4-Triazol-1-yl)benzaldehyde - ≥97%, high purity , CAS No.868755-54-8

COA

Grade & Purity:

≥97%

Cas Number: 868755-54-8
Molecular Weight: 173.17
PubChem CID: 18525741

In stock

Item Number

B729306

Grouped product items
SKU	Size	Availability	Price
B729306-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$47.90
B729306-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$83.90
B729306-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$221.90
B729306-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$901.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Triazoles
      - Level5 Phenyltriazoles
        Level6 Phenyl-1,2,4-triazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Triazoles
Intermediate Tree Nodes	Phenyltriazoles
Direct Parent	Phenyl-1,2,4-triazoles
Alternative Parents	Benzoyl derivatives Benzaldehydes Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenyl-1,2,4-triazole - Benzaldehyde - Benzoyl - Aryl-aldehyde - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by 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-(1,2,4-triazol-1-yl)benzaldehyde
INCHI	InChI=1S/C9H7N3O/c13-5-8-2-1-3-9(4-8)12-7-10-6-11-12/h1-7H
InChIKey	YGKBHMJLDGOYPI-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)N2C=NC=N2)C=O
Isomeric SMILES	C1=CC(=CC(=C1)N2C=NC=N2)C=O
PubChem CID	18525741
Molecular Weight	173.17

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	173.170 g/mol
XLogP3	1.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	173.059 Da
Monoisotopic Mass	173.059 Da
Topological Polar Surface Area	47.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	186.000
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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