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4-(1H-1,2,4-Triazol-1-yl)benzoic acid - ≥95%, high purity , CAS No.162848-16-0

COA

Grade & Purity:

≥95%

Cas Number: 162848-16-0
Molecular Weight: 189.18
PubChem CID: 736531

In stock

Item Number

H752514

Grouped product items
SKU	Size	Availability	Price	Qty
H752514-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
H752514-200mg	200mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$10.90

Basic Description

Specifications & Purity	≥95%
Shipped In	Normal

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 Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen 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 - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - 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	4-(1,2,4-triazol-1-yl)benzoic acid
INCHI	InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14)
InChIKey	FOMQQGKCPYKKHQ-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C(=O)O)N2C=NC=N2
Isomeric SMILES	C1=CC(=CC=C1C(=O)O)N2C=NC=N2
Molecular Weight	189.18
Reaxy-Rn	155161
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=155161&ln=

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

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

Analytical Chart:

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	214.000
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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