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3-(1,2,4-Triazol-1-yl)benzoic Acid - ≥97%, high purity , CAS No.167626-64-4

COA

Grade & Purity:

≥97%

Cas Number: 167626-64-4
Molecular Weight: 189.17
PubChem CID: 22224944

In stock

Item Number

B730535

Grouped product items
SKU	Size	Availability	Price
B730535-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$17.90
B730535-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$54.90
B730535-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$218.90

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Heterocyclic block (497)

Basic Description

Synonyms	3-(1H-1,2,4-Triazol-1-yl)benzoic acid \| 3-[1,2,4]Triazol-1-yl-benzoic acid
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

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	Benzoic acids Benzoyl derivatives Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenyl-1,2,4-triazole - 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 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)benzoic acid
INCHI	InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12/h1-6H,(H,13,14)
InChIKey	SZKWCOCFEIVCAB-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)N2C=NC=N2)C(=O)O
Isomeric SMILES	C1=CC(=CC(=C1)N2C=NC=N2)C(=O)O
PubChem CID	22224944
Molecular Weight	189.17

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

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

Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
C2512247	Certificate of Analysis	Mar 03, 2025	B730535
C2512248	Certificate of Analysis	Mar 03, 2025	B730535
C2512249	Certificate of Analysis	Mar 03, 2025	B730535
C2512253	Certificate of Analysis	Mar 03, 2025	B730535
C2517758	Certificate of Analysis	Mar 03, 2025	B730535
C2517759	Certificate of Analysis	Mar 03, 2025	B730535

Chemical and Physical Properties

Molecular Weight	189.170 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	189.054 Da
Monoisotopic Mass	189.054 Da
Topological Polar Surface Area	68.000 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	222.000
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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