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3-(p-Tolyloxy)phthalonitrile - ≥97%, high purity , CAS No.116965-13-0

COA

Grade & Purity:

≥97%

Cas Number: 116965-13-0
Molecular Weight: 234.25
PubChem CID: 29921348

In stock

Item Number

P731708

Grouped product items
SKU	Size	Availability	Price	Qty
P731708-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$153.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylethers
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylethers
Alternative Parents	Diarylethers Phenoxy compounds Phenol ethers Benzonitriles Toluenes Nitriles Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylether - Diaryl ether - Benzonitrile - Phenoxy compound - Phenol ether - Toluene - Ether - Carbonitrile - Nitrile - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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-(4-methylphenoxy)benzene-1,2-dicarbonitrile
INCHI	InChI=1S/C15H10N2O/c1-11-5-7-13(8-6-11)18-15-4-2-3-12(9-16)14(15)10-17/h2-8H,1H3
InChIKey	XJERBWBJRZDWHE-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)OC2=CC=CC(=C2C#N)C#N
Isomeric SMILES	CC1=CC=C(C=C1)OC2=CC=CC(=C2C#N)C#N
PubChem CID	29921348
Molecular Weight	234.25

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	234.250 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	234.079 Da
Monoisotopic Mass	234.079 Da
Topological Polar Surface Area	56.800 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	366.000
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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