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3-(2H-Tetrazol-5-yl)benzonitrile - ≥95%, high purity , CAS No.50907-33-0

COA

Grade & Purity:

≥95%

Cas Number: 50907-33-0
Molecular Weight: 171.16
PubChem CID: 11355739

In stock

Item Number

B725874

Grouped product items
SKU	Size	Availability	Price
B725874-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$191.90
B725874-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$465.90
B725874-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,081.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Tetrazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Tetrazoles
Intermediate Tree Nodes	Not available
Direct Parent	Phenyltetrazoles and derivatives
Alternative Parents	Benzonitriles Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenyltetrazole - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to 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-(2H-tetrazol-5-yl)benzonitrile
INCHI	InChI=1S/C8H5N5/c9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h1-4H,(H,10,11,12,13)
InChIKey	RFUUHOIIHXKYOQ-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)C2=NNN=N2)C#N
Isomeric SMILES	C1=CC(=CC(=C1)C2=NNN=N2)C#N
PubChem CID	11355739
Molecular Weight	171.16

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	171.160 g/mol
XLogP3	0.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	171.054 Da
Monoisotopic Mass	171.054 Da
Topological Polar Surface Area	78.300 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	220.000
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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3-(2H-Tetrazol-5-yl)benzonitrile - ≥95%, high purity , CAS No.50907-33-0

Basic Description