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4-(1H-1，2，4-TRIAZOL-1-YLMETHYL)BENZOIC ACID - ≥98%, high purity , CAS No.160388-54-5

COA

Grade & Purity:

≥98%

Cas Number: 160388-54-5
Molecular Weight: 203.2
PubChem CID: 3159714

In stock

Item Number

B708587

Grouped product items
SKU	Size	Availability	Price	Qty
B708587-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$485.90
B708587-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$991.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Benzoyl derivatives Triazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Azole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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	4-(1,2,4-triazol-1-ylmethyl)benzoic acid
INCHI	InChI=1S/C10H9N3O2/c14-10(15)9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)
InChIKey	DJXUEFGFCMIONN-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1CN2C=NC=N2)C(=O)O
Isomeric SMILES	C1=CC(=CC=C1CN2C=NC=N2)C(=O)O
PubChem CID	3159714
Molecular Weight	203.2

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	203.200 g/mol
XLogP3	0.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	203.069 Da
Monoisotopic Mass	203.069 Da
Topological Polar Surface Area	68.000 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	227.000
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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