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3-(4-Bromophenyl)-1H-1,2,4-triazole - 96%, high purity , CAS No.118863-62-0

COA

Grade & Purity:

≥96%

Cas Number: 118863-62-0
Molecular Weight: 224.1
PubChem CID: 46948734

In stock

Item Number

B179984

Grouped product items
SKU	Size	Availability	Price	Qty
B179984-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$29.90
B179984-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$143.90

Basic Description

Synonyms	118863-62-0 \| 3-(4-Bromophenyl)-1H-[1,2,4]triazole \| 3-(4-bromophenyl)-4H-1,2,4-triazole \| 3-(4-Bromophenyl)-1H-1,2,4-triazole \| 5-(4-bromophenyl)-1H-1,2,4-triazole \| SCHEMBL158909 \| DTXSID40677593 \| AMY32228 \| MFCD16659605 \| MFCD17214257 \| STL433244 \| AKOS015835630 \| AKOS015919
Specifications & Purity	≥96%
Storage Temp	Room temperature
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	Bromobenzenes Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenyl-1,2,4-triazole - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen 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	5-(4-bromophenyl)-1H-1,2,4-triazole
INCHI	InChI=1S/C8H6BrN3/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,(H,10,11,12)
InChIKey	XJSPWQRTWATLKK-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C2=NC=NN2)Br
Isomeric SMILES	C1=CC(=CC=C1C2=NC=NN2)Br
Molecular Weight	224.1
Reaxy-Rn	4393691
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4393691&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	224.060 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	222.975 Da
Monoisotopic Mass	222.975 Da
Topological Polar Surface Area	41.600 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	145.000
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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